/usr/share/doc/cp2k/html/references.html

<HTML><BODY><HEAD><TITLE>The cp2k literature list</TITLE>
<H1>CP2K references</H1>
<TABLE border="1">
<TR><TD>[Golze2017b]</TD><TD>
 <A NAME="reference_132">Golze, D; Iannuzzi, M; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1021/acs.jctc.7b00148">Journal of Chemical Theory and Computation, 13 (5), 2202-2214 (2017).</A></A><br>
 Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves
 Scheme for Large-Scale Density Functional Theory Simulations.
</TD></TR>
<TR><TD>[Golze2017]</TD><TD>
 <A NAME="reference_131">Golze, D; Benedikter, N; Iannuzzi, M; Wilhelm, J; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4973510">The Journal of Chemical Physics, 146 (3), 034105 (2017).</A></A><br>
 Fast evaluation of solid harmonic Gaussian integrals for local
 resolution-of-the-identity methods and range-separated hybrid functionals.
</TD></TR>
<TR><TD>[Holmberg2017]</TD><TD>
 <A NAME="reference_179">Holmberg, N; Laasonen, K.<br>
 <A HREF="http://dx.doi.org/10.1021/acs.jctc.6b01085">Journal of Chemical Theory and Computation, 13 (2), (2017).</A></A><br>
 Efficient Constrained Density Functional Theory Implementation for Simulation of
 Condensed Phase Electron Transfer Reactions.
</TD></TR>
<TR><TD>[Andermatt2016]</TD><TD>
 <A NAME="reference_172">Andermatt, S; Cha, J; Schiffmann, F; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/acs.jctc.6b00398">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (7), 3214-3227 (2016).</A></A><br>
 Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and
 Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in
 Solution.
</TD></TR>
<TR><TD>[Rybkin2016]</TD><TD>
 <A NAME="reference_169">Rybkin, VV; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/acs.jctc.6b00015">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (5), 2214-2223 (2016).</A></A><br>
 Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the
 Condensed Phase: From Molecular Radicals to F-Centers in Solids.
</TD></TR>
<TR><TD>[Kapil2016]</TD><TD>
 <A NAME="reference_166">Kapil, V; VandeVondele, J; Ceriotti, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4941091">JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016).</A></A><br>
 Accurate molecular dynamics and nuclear quantum effects at low cost by
 multiple steps in real and imaginary time: Using density functional
 theory to accelerate wavefunction methods.
</TD></TR>
<TR><TD>[BaniHashemian2016]</TD><TD>
 <A NAME="reference_165">Bani-Hashemian, MH; Bruck, S; Luisier, M; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4940796">JOURNAL OF CHEMICAL PHYSICS, 144 (4), 044113 (2016).</A></A><br>
 A generalized Poisson solver for first-principles device simulations.
</TD></TR>
<TR><TD>[Zhu2016]</TD><TD>
 <A NAME="reference_173">Zhu, L; Amsler, M; Fuhrer, T; Schaefer, B; Faraji, S; Rostami, S; Ghasemi, SA; Sadeghi, A; Grauzinyte, M; Wolverton, C; Goedecker, S.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4940026">JOURNAL OF CHEMICAL PHYSICS, 144 (3), 034203 (2016).</A></A><br>
 A fingerprint based metric for measuring similarities of crystalline
 structures.
</TD></TR>
<TR><TD>[Schuett2016]</TD><TD>
 <A NAME="reference_174">Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.<br>
 <A HREF="http://dx.doi.org/10.1002/9781118670712.ch8">Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).</A></A><br>
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
</TD></TR>
<TR><TD>[DelBen2015b]</TD><TD>
 <A NAME="reference_155">Del Ben, M; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4919238">JOURNAL OF CHEMICAL PHYSICS, 143 (10), 102803 (2015).</A></A><br>
 Forces and stress in second order Moller-Plesset perturbation theory for
 condensed phase systems within the resolution-of-identity Gaussian and
 plane waves approach.
</TD></TR>
<TR><TD>[Schiffmann2015]</TD><TD>
 <A NAME="reference_157">Schiffmann, F; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4922988">JOURNAL OF CHEMICAL PHYSICS, 142 (24), 244117 (2015).</A></A><br>
 Efficient preconditioning of the electronic structure problem in large
 scale ab initio molecular dynamics simulations.
</TD></TR>
<TR><TD>[Golze2015]</TD><TD>
 <A NAME="reference_130">Golze, D; Hutter, J; Iannuzzi, M.<br>
 <A HREF="http://dx.doi.org/10.1039/C4CP04638B">Physical Chemistry Chemical Physics, 17 (22), 14307-14316 (2015).</A></A><br>
 Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model
 based on atomic charges derived for nano-structured substrates.
</TD></TR>
<TR><TD>[DelBen2015]</TD><TD>
 <A NAME="reference_149">Del Ben, M; Schuett, O; Wentz, T; Messmer, P; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cpc.2014.10.021">COMPUTER PHYSICS COMMUNICATIONS, 187, 120-129 (2015).</A></A><br>
 Enabling simulation at the fifth rung of DFT: Large scale RPA
 calculations with excellent time to solution.
</TD></TR>
<TR><TD>[Mavros2015]</TD><TD>
 <A NAME="reference_177">Mavros, MG;  Van Voorhis, T.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4938103">The Journal of Chemical Physics, 143 (23), (2015).</A></A><br>
 Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer.
</TD></TR>
<TR><TD>[VanVoorhis2015]</TD><TD>
 <A NAME="reference_181">VanVoorhis, T; Welborn, M; Chen, J; Wang, L.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.23887">Journal of Computational Chemistry, 36 (12), (2015).</A></A><br>
 Why many semiempirical molecular orbital
 fail for liquid water and how to fix them.
</TD></TR>
<TR><TD>[Luber2014]</TD><TD>
 <A NAME="reference_153">Luber, S; Iannuzzi, M; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4894425">JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094503 (2014).</A></A><br>
 Raman spectra from ab initio molecular dynamics and its application to
 liquid S-methyloxirane.
</TD></TR>
<TR><TD>[Merlot2014]</TD><TD>
 <A NAME="reference_146">Merlot, P; Izsak, R; Borgo, A; Kjaergaard, T; Helgaker, T; Reine, S.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4894267">JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094104 (2014).</A></A><br>
 Charge-constrained auxiliary-density-matrix methods for the
 Hartree-Fock exchange contribution.
</TD></TR>
<TR><TD>[Borstnik2014]</TD><TD>
 <A NAME="reference_144">Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1016/j.parco.2014.03.012">PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).</A></A><br>
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
</TD></TR>
<TR><TD>[Walewski2014]</TD><TD>
 <A NAME="reference_121">Walewski, L; Forbert, H; Marx, D.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cpc.2013.12.011">COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 884-899 (2014).</A></A><br>
 Reactive path integral quantum simulations of molecules solvated in
 superfluid helium.
</TD></TR>
<TR><TD>[Rubensson2014]</TD><TD>
 <A NAME="reference_143">Rubensson, E.; Niklasson, A..<br>
 <A HREF="http://dx.doi.org/10.1137/130911585">SIAM Journal on Scientific Computing, 36 (2), B147-B170 (2014).</A></A><br>
 Interior Eigenvalues from Density Matrix Expansions in Quantum
  Mechanical Molecular Dynamics.
</TD></TR>
<TR><TD>[Ceriotti2014]</TD><TD>
 <A NAME="reference_164">Ceriotti, M; More, J; Manolopoulos, DE.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cpc.2013.10.027">COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014).</A></A><br>
 i-PI: A Python interface for ab initio path integral molecular dynamics
 simulations.
</TD></TR>
<TR><TD>[Schonherr2014]</TD><TD>
 <A NAME="reference_163">Schonherr, M; Slater, B; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/jp4103355">JOURNAL OF PHYSICAL CHEMISTRY B, 118 (2), 590-596 (2014).</A></A><br>
 Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and
 an Assessment of Density Functional Theory.
</TD></TR>
<TR><TD>[Hutter2014]</TD><TD>
 <A NAME="reference_140">Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1002/wcms.1159">WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).</A></A><br>
 CP2K: atomistic simulations of condensed matter systems.
</TD></TR>
<TR><TD>[QUIP2014]</TD><TD>
 <A NAME="reference_7">QUIP.<br>
web site, (2014).</A><br>
 libAtoms/QUIP libraries from http://www.libatoms.org, please cite
 web site and references for appropriate potential invoked.
</TD></TR>
<TR><TD>[Bruck2014]</TD><TD>
 <A NAME="reference_158">Bruck, S; Calderara, M; Bani-Hashemian, MH; VandeVondele, J; Luisier, M.<br>
 <A HREF="http://dx.doi.org/10.1109/IWCE.2014.6865831">2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE), (2014).</A></A><br>
 Towards ab-initio simulations of nanowire field-effect transistors.
</TD></TR>
<TR><TD>[Marek2014]</TD><TD>
 <A NAME="reference_180">Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H; Lederer, H.<br>
 <A HREF="http://dx.doi.org/10.1088/0953-8984/26/21/213201">Journal of Physics: Condensed Matter, 26 (21), (2014).</A></A><br>
 The ELPA library: scalable parallel eigenvalue solutions for electronic structure
 theory and computational science.
</TD></TR>
<TR><TD>[Golze2013]</TD><TD>
 <A NAME="reference_129">Golze, D; Iannuzzi, M; Nguyen, M-T; Passerone, D; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct400698y">Journal of Chemical Theory and Computation, 9 (11), 5086-5097 (2013).</A></A><br>
 Simulation of Adsorption Processes at Metallic Interfaces:
 An Image Charge Augmented QM/MM Approach.
</TD></TR>
<TR><TD>[Bates2013]</TD><TD>
 <A NAME="reference_171">Bates, JE.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4827254">JOURNAL OF CHEMICAL PHYSICS, 139 (17), 171103 (2013).</A></A><br>
 Communication: Random phase approximation renormalized many-body
 perturbation theory.
</TD></TR>
<TR><TD>[Khaliullin2013]</TD><TD>
 <A NAME="reference_139">Khaliullin, RZ; VandeVondele, J; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct400595k">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4421-4427 (2013).</A></A><br>
 Efficient Linear-Scaling Density Functional Theory for Molecular Systems.
</TD></TR>
<TR><TD>[Lin2013]</TD><TD>
 <A NAME="reference_148">Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin.<br>
 <A HREF="http://dx.doi.org/10.1088/0953-8984/25/29/295501">JOURNAL OF PHYSICS-CONDENSED MATTER, 25 (29), 295501 (2013).</A></A><br>
 Accelerating atomic orbital-based electronic structure calculation via
 pole expansion and selected inversion.
</TD></TR>
<TR><TD>[DelBen2013]</TD><TD>
 <A NAME="reference_122">Del Ben, M; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct4002202">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).</A></A><br>
 Electron Correlation in the Condensed Phase from a Resolution of
 Identity Approach Based on the Gaussian and Plane Waves Scheme.
</TD></TR>
<TR><TD>[Tran2013]</TD><TD>
 <A NAME="reference_125">Tran, F; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.4807332">JOURNAL OF CHEMICAL PHYSICS, 138 (20), 204103 (2013).</A></A><br>
 Nonlocal van der Waals functionals: The case of rare-gas dimers and
 solids.
</TD></TR>
<TR><TD>[Sabatini2013]</TD><TD>
 <A NAME="reference_120">Sabatini, R; Gorni, T; de Gironcoli, S.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.87.041108">Phys. Rev. B, 87 (4), 041108(R) (2013).</A></A><br>
 Nonlocal van der Waals density functional made simple and efficient.
</TD></TR>
<TR><TD>[DelBen2012]</TD><TD>
 <A NAME="reference_119">Del Ben, M; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct300531w">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).</A></A><br>
 Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:
 An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
</TD></TR>
<TR><TD>[Marques2012]</TD><TD>
 <A NAME="reference_106">Marques, MAL; Oliveira, MJT; Burnus, T.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cpc.2012.05.007">COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).</A></A><br>
 LIBXC: A library of exchange and correlation functionals for density
 functional theory.
</TD></TR>
<TR><TD>[VandeVondele2012]</TD><TD>
 <A NAME="reference_113">VandeVondele, J; Borstnik, U; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct200897x">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (10), 3565-3573 (2012).</A></A><br>
 Linear Scaling Self-Consistent Field Calculations with Millions of Atoms
 in the Condensed Phase.
</TD></TR>
<TR><TD>[Devynck2012]</TD><TD>
 <A NAME="reference_112">Devynck, F; Iannuzzi, M; Krack, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.85.184103">Phys. Rev. B, 85 (18), (2012).</A></A><br>
 Frenkel pair recombinations in UO2: Importance of explicit description of
 polarizability in core-shell molecular dynamics simulations.
</TD></TR>
<TR><TD>[Andreussi2012]</TD><TD>
 <A NAME="reference_134">Andreussi, O; Dabo, I; Marzari, N.<br>
 <A HREF="http://dx.doi.org/10.1063/1.3676407">J. Chem. Phys., 136 (6), 064102 (2012).</A></A><br>
 Revised self-consistent continuum solvation in electronic-structure calculations.
</TD></TR>
<TR><TD>[Ceriotti2012]</TD><TD>
 <A NAME="reference_1">Ceriotti, M; Manolopoulos, D.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.109.100604">PHYSICAL REVIEW LETTERS, 109 (10), 100604 (2012).</A></A><br>
 Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei.
</TD></TR>
<TR><TD>[Wellendorff2012]</TD><TD>
 <A NAME="reference_3">Wellendorff, J; Lundgaard, K; Mogelhoj, A; Petzold, V; Landis, D; Norskov, J; Bligaard, T; Jacobsen, K.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.85.235149">PHYSICAL REVIEW B, 85 (23), 235149 (2012).</A></A><br>
 Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation.
</TD></TR>
<TR><TD>[Bernstein2012]</TD><TD>
 <A NAME="reference_108">Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor.<br>
 <A HREF="http://dx.doi.org/10.1039/c1cp22600b">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012).</A></A><br>
 QM/MM simulation of liquid water with an adaptive quantum region.
</TD></TR>
<TR><TD>[Jones2011]</TD><TD>
 <A NAME="reference_107">Jones, Andrew; Leimkuhler, Ben.<br>
 <A HREF="http://dx.doi.org/10.1063/1.3626941">JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011).</A></A><br>
 Adaptive stochastic methods for sampling driven molecular systems.
</TD></TR>
<TR><TD>[Grimme2011]</TD><TD>
 <A NAME="reference_91">Grimme, S; Ehrlich, S; Goerigk, L.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.21759">JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).</A></A><br>
 Effect of the damping function in dispersion corrected density functional theory.
</TD></TR>
<TR><TD>[Guidon2010]</TD><TD>
 <A NAME="reference_105">Guidon, M; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct1002225">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010).</A></A><br>
 Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
</TD></TR>
<TR><TD>[Grimme2010]</TD><TD>
 <A NAME="reference_90">Grimme, S; Antony, J; Ehrlich, S; Krieg, H.<br>
 <A HREF="http://dx.doi.org/10.1063/1.3382344">JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).</A></A><br>
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
</TD></TR>
<TR><TD>[Ceriotti2010]</TD><TD>
 <A NAME="reference_2">Ceriotti, M; Parrinello, M; Markland, T; Manolopoulos, D.<br>
 <A HREF="http://dx.doi.org/10.1063/1.3489925">JOURNAL OF CHEMICAL PHYSICS, 133 (12), 124104 (2010).</A></A><br>
 Efficient stochastic thermostatting of path integral molecular dynamics.
</TD></TR>
<TR><TD>[Guidon2009]</TD><TD>
 <A NAME="reference_103">Guidon, M; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1021/ct900494g">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).</A></A><br>
 Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
 Gaussian Basis Sets.
</TD></TR>
<TR><TD>[Rayson2009]</TD><TD>
 <A NAME="reference_145">Rayson, M. J.; Briddon, P. R..<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.80.205104">PHYSICAL REVIEW B, 80 (20), 205104 (2009).</A></A><br>
 Highly efficient method for Kohn-Sham density functional
 calculations of 500-10 000 atom systems.
</TD></TR>
<TR><TD>[Campana2009]</TD><TD>
 <A NAME="reference_156">Campana, C; Mussard, B; Woo, T K.<br>
 <A HREF="http://dx.doi.org/10.1021/ct9003405">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (10), 2866 (2009).</A></A><br>
 Electrostatic Potential Derived Atomic Charges for
 Periodic Systems Using a Modified Error Functional.
</TD></TR>
<TR><TD>[Kikuchi2009]</TD><TD>
 <A NAME="reference_123">Kikuchi, Y; Imamura, Y; Nakai, H.<br>
 <A HREF="http://dx.doi.org/10.1002/qua.22017">INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (11), 2464-2473 (2009).</A></A><br>
 One-Body Energy Decomposition Schemes Revisited: Assessment of
 Mulliken-, Grid-, and Conventional Energy Density Analyses.
</TD></TR>
<TR><TD>[Lin2009]</TD><TD>
 <A NAME="reference_147">Lin, L; Lu, JF; Ying, LX; Car, R; E, WN.<br>
 <A HREF="http://dx.doi.org/10.4310/CMS.2009.v7.n3.a12">COMMUNICATIONS IN MATHEMATICAL SCIENCES, 7 (3), 755-777 (2009).</A></A><br>
 FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH
 APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS.
</TD></TR>
<TR><TD>[RomanPerez2009]</TD><TD>
 <A NAME="reference_118">Roman-Perez, G; Soler, JM.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.103.096102">Phys. Rev. Lett., 103 (9), 096102 (2009).</A></A><br>
 Efficient Implementation of a van der Waals Density Functional:
 Application to Double-Wall Carbon Nanotubes.
</TD></TR>
<TR><TD>[Ceriotti2009b]</TD><TD>
 <A NAME="reference_102">Ceriotti, M; Bussi, G; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.103.030603">PHYSICAL REVIEW LETTERS, 103 (3), 030603 (2009).</A></A><br>
 Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat.
</TD></TR>
<TR><TD>[Weber2009]</TD><TD>
 <A NAME="reference_128">Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroduier, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.3156803">THE JOURNAL OF CHEMICAL PHYSICS, 131 (1), 014106 (2009).</A></A><br>
 Magnetic Linear Response Properties Calculations with the
 Gaussian and Augmanted-Plane-Wave Method.
</TD></TR>
<TR><TD>[Stengel2009]</TD><TD>
 <A NAME="reference_152">Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David.<br>
 <A HREF="http://dx.doi.org/10.1038/NPHYS1185">NATURE PHYSICS, 5 (4), 304-308 (2009).</A></A><br>
 Ab initio molecular dynamics in a finite homogeneous electric field
 Electric displacement as the fundamental variable in
 electronic-structure calculations.
</TD></TR>
<TR><TD>[Bernstein2009]</TD><TD>
 <A NAME="reference_109">Bernstein, N; Kermode, J R; Csanyi, G.<br>
 <A HREF="http://dx.doi.org/10.1088/0034-4885/72/2/026501">REPORTS ON PROGRESS IN PHYSICS, 72 (2), 026501 (2009).</A></A><br>
 Hybrid atomistic simulation methods for materials systems.
</TD></TR>
<TR><TD>[Ceriotti2009]</TD><TD>
 <A NAME="reference_101">Ceriotti, M; Bussi, G; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.102.020601">PHYSICAL REVIEW LETTERS, 102 (2), 020601 (2009).</A></A><br>
 Langevin equation with colored noise for constant-temperature molecular dynamics simulations.
</TD></TR>
<TR><TD>[Migliore2009]</TD><TD>
 <A NAME="reference_176">Migliore, A.<br>
 <A HREF="http://dx.doi.org/10.1063/1.3232007">The Journal of Chemical Physics, 131 (11), (2009).</A></A><br>
 Full-electron calculation of effective electronic couplings and.
</TD></TR>
<TR><TD>[Kantorovich2008]</TD><TD>
 <A NAME="reference_141">Kantorovich, L.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.78.094304">PHYSICAL REVIEW B, 78 (9), 094304 (2008).</A></A><br>
 Generalized Langevin equation for solids. I.
 Rigorous derivation and main properties.
</TD></TR>
<TR><TD>[Kantorovich2008b]</TD><TD>
 <A NAME="reference_142">Kantorovich, L; Rompotis, N.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.78.094305">PHYSICAL REVIEW B, 78 (9), 094305 (2008).</A></A><br>
 Generalized Langevin equation for solids. II.
 Stochastic boundary conditions for nonequilibrium molecular dynamics simulations.
</TD></TR>
<TR><TD>[Gilbert2008]</TD><TD>
 <A NAME="reference_162">Gilbert, ATB; Besley, NA; Gill, PMW.<br>
 <A HREF="http://dx.doi.org/10.1021/jp801738f">THE JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13164-13171 (2008).</A></A><br>
 Self-consistent field calculations of excited states
 using the maximum overlap method (MOM).
</TD></TR>
<TR><TD>[Laino2008]</TD><TD>
 <A NAME="reference_13">Laino, T; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2970887">JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).</A></A><br>
 Notes on "Ewald summation of electrostatic multipole interactions up to
 quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].
</TD></TR>
<TR><TD>[Guidon2008]</TD><TD>
 <A NAME="reference_85">Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2931945">JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).</A></A><br>
 Ab initio molecular dynamics using hybrid density functionals.
</TD></TR>
<TR><TD>[Chang2008]</TD><TD>
 <A NAME="reference_93">Chang, DT; Schenter, GK; Garrett, BC.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2905230">JOURNAL OF CHEMICAL PHYSICS, 128 (16), 164111 (2008).</A></A><br>
 Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters.
</TD></TR>
<TR><TD>[Perdew2008]</TD><TD>
 <A NAME="reference_72">Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE; Constantin, LA; Zhou, X; Burke, K.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.100.136406">PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008).</A></A><br>
 Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
</TD></TR>
<TR><TD>[Proynov2008]</TD><TD>
 <A NAME="reference_94">Proynov, E; Gan, Z; Kong, J.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cplett.2008.02.039">CHEMICAL PHYSICS LETTERS, 455 (1-3), 103-109 (2008).</A></A><br>
 Analytical representation of the Becke-Roussel exchange functional.
</TD></TR>
<TR><TD>[Weber2008]</TD><TD>
 <A NAME="reference_20">Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2841077">JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008).</A></A><br>
 Direct energy functional minimization under orthogonality constraints.
</TD></TR>
<TR><TD>[Barducci2008]</TD><TD>
 <A NAME="reference_104">Barducci, A; Bussi, G; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.100.020603">PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008).</A></A><br>
 Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method.
</TD></TR>
<TR><TD>[Stewart2007]</TD><TD>
 <A NAME="reference_21">Stewart, JJP.<br>
 <A HREF="http://dx.doi.org/10.1007/s00894-007-0233-4">JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007).</A></A><br>
 Optimization of parameters for semiempirical methods V: Modification of
 NDDO approximations and application to 70 elements.
</TD></TR>
<TR><TD>[Khaliullin2008]</TD><TD>
 <A NAME="reference_138">Khaliullin, RZ; Bell, AT; Head-Gordon, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2912041">Journal of Chemical Physics, 128 (18), 184112 (2008).</A></A><br>
 Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals.
</TD></TR>
<TR><TD>[VandeVondele2007]</TD><TD>
 <A NAME="reference_67">VandeVondele, J; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2770708">JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).</A></A><br>
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
</TD></TR>
<TR><TD>[Genovese2007]</TD><TD>
 <A NAME="reference_63">Genovese, L; Deutsch, T; Goedecker, S.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2754685">JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).</A></A><br>
 Efficient and accurate three-dimensional Poisson solver for surface
 problems.
</TD></TR>
<TR><TD>[Hu2007]</TD><TD>
 <A NAME="reference_9">Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT.<br>
 <A HREF="http://dx.doi.org/10.1021/jp070308d">JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007).</A></A><br>
 Simulating water with the self-consistent-charge density functional
 tight binding method: From molecular clusters to the liquid state.
</TD></TR>
<TR><TD>[Kuhne2007]</TD><TD>
 <A NAME="reference_99">Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.98.066401">PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).</A></A><br>
 Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.
</TD></TR>
<TR><TD>[Branduardi2007]</TD><TD>
 <A NAME="reference_92">Branduardi, D; Gervasio, FL; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2432340">JOURNAL OF CHEMICAL PHYSICS, 126 (5), 054103 (2007).</A></A><br>
 From A to B in free energy space.
</TD></TR>
<TR><TD>[Bussi2007]</TD><TD>
 <A NAME="reference_35">Bussi, G; Donadio, D; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2408420">JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007).</A></A><br>
 Canonical sampling through velocity rescaling.
</TD></TR>
<TR><TD>[Iannuzzi2007]</TD><TD>
 <A NAME="reference_49">Iannuzzi, M; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1039/b615522g">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (13), 1599-1610 (2007).</A></A><br>
 Inner-shell spectroscopy by the Gaussian and augmented plane wave method.
</TD></TR>
<TR><TD>[Khaliullin2007]</TD><TD>
 <A NAME="reference_137">Khaliullin, RZ; Cobar, EA; Lochan, RC; Bell, AT; Head-Gordon, M.<br>
 <A HREF="http://dx.doi.org/10.1021/jp073685z">Journal of Physical Chemistry A, 111 (36), 8753-8765 (2007).</A></A><br>
 Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.
</TD></TR>
<TR><TD>[Grimme2006]</TD><TD>
 <A NAME="reference_89">Grimme, S.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.20495">JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006).</A></A><br>
 Semiempirical GGA-type density functional constructed with a long-range
 dispersion correction.
</TD></TR>
<TR><TD>[VandenEijnden2006]</TD><TD>
 <A NAME="reference_8">Vanden-Eijnden, E; Ciccotti, G.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cplett.2006.07.086">CHEMICAL PHYSICS LETTERS, 429 (1-3), 310-316 (2006).</A></A><br>
 Second-order integrators for Langevin equations with holonomic
 constraints.
</TD></TR>
<TR><TD>[Laino2006]</TD><TD>
 <A NAME="reference_41">Laino, T; Mohamed, F; Laio, A; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1021/ct6001169">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006).</A></A><br>
 An efficient linear-scaling electrostatic coupling for treating
 periodic boundary conditions in QM/MM simulations.
</TD></TR>
<TR><TD>[Genovese2006]</TD><TD>
 <A NAME="reference_62">Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2335442">JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).</A></A><br>
 Efficient solution of Poisson's equation with free boundary conditions.
</TD></TR>
<TR><TD>[Vydrov2006]</TD><TD>
 <A NAME="reference_77">Vydrov, OA; Heyd, J; Krukau, AV; Scuseria, GE.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2244560">JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074106 (2006).</A></A><br>
 Importance of short-range versus long-range Hartree-Fock exchange for
 the performance of hybrid density functionals.
</TD></TR>
<TR><TD>[Rocha2006]</TD><TD>
 <A NAME="reference_25">Rocha, GB; Freire, RO; Simas, AM; Stewart, JJP.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.20425">JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (10), 1101-1111 (2006).</A></A><br>
 RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
</TD></TR>
<TR><TD>[Heyd2006]</TD><TD>
 <A NAME="reference_76">Heyd, J; Scuseria, GE; Ernzerhof, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.2204597">JOURNAL OF CHEMICAL PHYSICS, 124 (21), 219906 (2006).</A></A><br>
 Hybrid functionals based on a screened Coulomb potential (vol 118, pg
 8207, 2003).
</TD></TR>
<TR><TD>[Iannuzzi2006]</TD><TD>
 <A NAME="reference_50">Iannuzzi, M; Kirchner, B; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cplett.2005.08.155">CHEMICAL PHYSICS LETTERS, 421 (1-3), 16-20 (2006).</A></A><br>
 Density functional embedding for molecular systems.
</TD></TR>
<TR><TD>[VandeVondele2006]</TD><TD>
 <A NAME="reference_88">VandeVondele, J; Iannuzzi, M; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1007/3-540-35273-2_8">Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1, 703, 287-314 (2006).</A></A><br>
 Large scale condensed matter calculations using the gaussian and
 augmented plane waves method.
</TD></TR>
<TR><TD>[West2006]</TD><TD>
 <A NAME="reference_170">West, D; Estreicher, S. K..<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.96.115504">PHYSICAL REVIEW LETTERS, 96 (11), 115504 (2006).</A></A><br>
 First-Principles Calculations of Vibrational Lifetimes
 and Decay Channels: Hydrogen-Related Modes in Si.
</TD></TR>
<TR><TD>[Laino2005]</TD><TD>
 <A NAME="reference_40">Laino, T; Mohamed, F; Laio, A; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1021/ct050123f">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005).</A></A><br>
 An efficient real space multigrid QM/MM electrostatic coupling.
</TD></TR>
<TR><TD>[Krack2005]</TD><TD>
 <A NAME="reference_44">Krack, M.<br>
 <A HREF="http://dx.doi.org/10.1007/s00214-005-0655-y">THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).</A></A><br>
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
</TD></TR>
<TR><TD>[Zhechkov2005]</TD><TD>
 <A NAME="reference_57">Zhechkov, L; Heine, T; Patchkovskii, S; Seifert, G; Duarte, HA.<br>
 <A HREF="http://dx.doi.org/10.1021/ct050065y">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (5), 841-847 (2005).</A></A><br>
 An efficient a Posteriori treatment for dispersion interaction in
 density-functional-based tight binding.
</TD></TR>
<TR><TD>[dAvezac2005]</TD><TD>
 <A NAME="reference_56">d'Avezac, M; Calandra, M; Mauri, F.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.71.205210">PHYSICAL REVIEW B, 71 (20), 205210 (2005).</A></A><br>
 Density functional theory description of hole-trapping in SiO2: A
 self-interaction-corrected approach.
</TD></TR>
<TR><TD>[VandeVondele2005]</TD><TD>
 <A NAME="reference_38">VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1016/j.cpc.2004.12.014">COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).</A></A><br>
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
</TD></TR>
<TR><TD>[Frigo2005]</TD><TD>
 <A NAME="reference_61">Frigo, M; Johnson, SG.<br>
 <A HREF="http://dx.doi.org/10.1109/JPROC.2004.840301">PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).</A></A><br>
 The design and implementation of FFTW3.
</TD></TR>
<TR><TD>[Iannuzzi2005]</TD><TD>
 <A NAME="reference_51">Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.2533/000942905777676164">CHIMIA, 59 (7-8), 499-503 (2005).</A></A><br>
 Ground and excited state density functional calculations with the
 Gaussian and augmented-plane-wave method.
</TD></TR>
<TR><TD>[VandeVondele2005b]</TD><TD>
 <A NAME="reference_54">VandeVondele, J; Sprik, M.<br>
 <A HREF="http://dx.doi.org/10.1039/b501603g">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (7), 1363-1367 (2005).</A></A><br>
 A molecular dynamics study of the hydroxyl radical in solution applying
 self-interaction-corrected density functional methods.
</TD></TR>
<TR><TD>[Dion2004]</TD><TD>
 <A NAME="reference_117">Dion, M; Rydberg, H; Schroder, E; Langreth, DC; Lundqvist, BI.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.92.246401">Phys. Rev. Lett., 92 (24), 246401 (2004).</A></A><br>
 Van der Waals density functional for general geometries.
</TD></TR>
<TR><TD>[Heyd2004]</TD><TD>
 <A NAME="reference_74">Heyd, J; Scuseria, GE.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1668634">JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).</A></A><br>
 Assessment and validation of a screened Coulomb hybrid density
 functional.
</TD></TR>
<TR><TD>[Lu2004]</TD><TD>
 <A NAME="reference_175">Lu, WC; Wang, CZ; Schmidt, MW; Bytautas, L; Ho, KM; Ruedenberg, K.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1638731">JOURNAL OF CHEMICAL PHYSICS, 120 (6), 2629-2637 (2004).</A></A><br>
 Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio
 optimized molecular orbitals in terms of deformed atomic minimal-basis
 orbitals.
</TD></TR>
<TR><TD>[Trygubenko2004]</TD><TD>
 <A NAME="reference_15">Trygubenko, SA; Wales, DJ.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1636455">JOURNAL OF CHEMICAL PHYSICS, 120 (5), 2082-2094 (2004).</A></A><br>
 A doubly nudged elastic band method for finding transition states.
</TD></TR>
<TR><TD>[Kolafa2004]</TD><TD>
 <A NAME="reference_98">Kolafa, J.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.10385">JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).</A></A><br>
 Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
</TD></TR>
<TR><TD>[Goedecker2004]</TD><TD>
 <A NAME="reference_136">Goedecker, S.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1724816">Journal of Chemical Physics, 120 (21), 9911-9917 (2004).</A></A><br>
 Minima hopping: An efficient search method for the global minimum
 of the potential energy surface of complex molecular systems.
</TD></TR>
<TR><TD>[Aguado2003]</TD><TD>
 <A NAME="reference_29">Aguado, A; Madden, PA.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1605941">JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).</A></A><br>
 Ewald summation of electrostatic multipole interactions up to the
 quadrupolar level.
</TD></TR>
<TR><TD>[Tao2003]</TD><TD>
 <A NAME="reference_87">Tao, JM; Perdew, JP; Staroverov, VN; Scuseria, GE.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.91.146401">PHYSICAL REVIEW LETTERS, 91 (14), 146401 (2003).</A></A><br>
 Climbing the density functional ladder: Nonempirical meta-generalized
 gradient approximation designed for molecules and solids.
</TD></TR>
<TR><TD>[Hunt2003]</TD><TD>
 <A NAME="reference_84">Hunt, P; Sprik, M; Vuilleumier, R.<br>
 <A HREF="http://dx.doi.org/10.1016/S0009-2614(03)00954-0">CHEMICAL PHYSICS LETTERS, 376 (1-2), 68-74 (2003).</A></A><br>
 Thermal versus electronic broadening in the density of states of liquid
 water.
</TD></TR>
<TR><TD>[Kunert2003]</TD><TD>
 <A NAME="reference_100">Kunert, T; Schmidt, R.<br>
 <A HREF="http://dx.doi.org/10.1140/epjd/e2003-00086-8">EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003).</A></A><br>
 Non-adiabatic quantum molecular dynamics: General formalism and case
 study H-2(+) in strong laser fields.
</TD></TR>
<TR><TD>[Ricci2003]</TD><TD>
 <A NAME="reference_97">Ricci, A; Ciccotti, G.<br>
 <A HREF="http://dx.doi.org/10.1080/0026897031000108113">MOLECULAR PHYSICS, 101 (12), 1927-1931 (2003).</A></A><br>
 Algorithms for Brownian dynamics.
</TD></TR>
<TR><TD>[Niklasson2003]</TD><TD>
 <A NAME="reference_114">Niklasson, AMN; Tymczak, CJ; Challacombe, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1559913">JOURNAL OF CHEMICAL PHYSICS, 118 (19), 8611-8620 (2003).</A></A><br>
 Trace resetting density matrix purification in O(N)
 self-consistent-field theory.
</TD></TR>
<TR><TD>[Heyd2003]</TD><TD>
 <A NAME="reference_75">Heyd, J; Scuseria, GE; Ernzerhof, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1564060">JOURNAL OF CHEMICAL PHYSICS, 118 (18), 8207-8215 (2003).</A></A><br>
 Hybrid functionals based on a screened Coulomb potential.
</TD></TR>
<TR><TD>[Shao2003]</TD><TD>
 <A NAME="reference_115">Shao, Y; Saravanan, C; Head-Gordon, M; White, CA.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1558476">JOURNAL OF CHEMICAL PHYSICS, 118 (14), 6144-6151 (2003).</A></A><br>
 Curvy steps for density matrix-based energy minimization: Application to
 large-scale self-consistent-field calculations.
</TD></TR>
<TR><TD>[VandeVondele2003]</TD><TD>
 <A NAME="reference_39">VandeVondele, J; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1543154">JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).</A></A><br>
 An efficient orbital transformation method for electronic structure
 calculations.
</TD></TR>
<TR><TD>[Minary2003]</TD><TD>
 <A NAME="reference_64">Minary, P; Martyna, GJ; Tuckerman, ME.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1534582">JOURNAL OF CHEMICAL PHYSICS, 118 (6), 2510-2526 (2003).</A></A><br>
 Algorithms and novel applications based on the isokinetic ensemble. I.
 Biophysical and path integral molecular dynamics.
</TD></TR>
<TR><TD>[Repasky2002]</TD><TD>
 <A NAME="reference_22">Repasky, MP; Chandrasekhar, J; Jorgensen, WL.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.10162">JOURNAL OF COMPUTATIONAL CHEMISTRY, 23 (16), 1601-1622 (2002).</A></A><br>
 PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.
</TD></TR>
<TR><TD>[Krack2002]</TD><TD>
 <A NAME="reference_47">Krack, M; Gambirasio, A; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1517040">JOURNAL OF CHEMICAL PHYSICS, 117 (20), 9409-9412 (2002).</A></A><br>
 Ab initio x-ray scattering of liquid water.
</TD></TR>
<TR><TD>[Umari2002]</TD><TD>
 <A NAME="reference_151">Umari, P; Pasquarello, A.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.89.157602">PHYSICAL REVIEW LETTERS, 89 (15), 157602 (2002).</A></A><br>
 Ab initio molecular dynamics in a finite homogeneous electric field.
</TD></TR>
<TR><TD>[Souza2002]</TD><TD>
 <A NAME="reference_150">Souza, I; Iniguez, J; Vanderbilt, D.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.89.117602">PHYSICAL REVIEW LETTERS, 89 (11), 117602 (2002).</A></A><br>
 First-principles approach to insulators in finite electric fields.
</TD></TR>
<TR><TD>[E2002]</TD><TD>
 <A NAME="reference_14">E, WN; Ren, WQ; Vanden-Eijnden, E.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.66.052301">PHYSICAL REVIEW B, 66 (5), 052301 (2002).</A></A><br>
 String method for the study of rare events.
</TD></TR>
<TR><TD>[Putrino2002]</TD><TD>
 <A NAME="reference_126">Putrino, A; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.88.176401">PHYSICAL REVIEW LETTERS, 88 (17), 176401 (2002).</A></A><br>
 Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations.
</TD></TR>
<TR><TD>[Fattebert2002]</TD><TD>
 <A NAME="reference_133">Fattebert, JL; Gygi, F.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.10069">J. Comput. Chem., 23 (6), (2002).</A></A><br>
 Density functional theory for efficient ab initio molecular dynamics
 simulations in solution.
</TD></TR>
<TR><TD>[Berghold2002]</TD><TD>
 <A NAME="reference_154">Berghold, G; Parrinello, M; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1431270">JOURNAL OF CHEMICAL PHYSICS, 116 (5), 1800-1810 (2002).</A></A><br>
 Polarized atomic orbitals for linear scaling methods.
</TD></TR>
<TR><TD>[VandeVondele2002]</TD><TD>
 <A NAME="reference_116">VandeVondele, J; Rothlisberger, U.<br>
 <A HREF="http://dx.doi.org/10.1021/jp013346k">JOURNAL OF PHYSICAL CHEMISTRY B, 106 (1), 203-208 (2002).</A></A><br>
 Canonical adiabatic free energy sampling (CAFES): A novel method for the
 exploration of free energy surfaces.
</TD></TR>
<TR><TD>[Sebastiani2001]</TD><TD>
 <A NAME="reference_127">Sebastiani, D; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1021/jp002807j">THE JOURNAL OF PHYSICAL CHEMISTRY A, 105 (10), 1951-1958 (2001).</A></A><br>
 A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems.
</TD></TR>
<TR><TD>[Henkelman2000]</TD><TD>
 <A NAME="reference_16">Henkelman, G; Uberuaga, BP; Jonsson, H.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1329672">JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9901-9904 (2000).</A></A><br>
 A climbing image nudged elastic band method for finding saddle points
 and minimum energy paths.
</TD></TR>
<TR><TD>[Henkelman2000b]</TD><TD>
 <A NAME="reference_17">Henkelman, G; Jonsson, H.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1323224">JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9978-9985 (2000).</A></A><br>
 Improved tangent estimate in the nudged elastic band method for finding
 minimum energy paths and saddle points.
</TD></TR>
<TR><TD>[Putrino2000]</TD><TD>
 <A NAME="reference_124">Putrino, A; Sebastiani, D; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.1312830">JOURNAL OF CHEMICAL PHYSICS, 113 (17), 7102-7109 (2000).</A></A><br>
 Generalized Variational Density Functional Perturbation Theory.
</TD></TR>
<TR><TD>[Yamada2000]</TD><TD>
 <A NAME="reference_30">Yamada, K; Kurosaki, K; Uno, M; Yamanaka, S.<br>
 <A HREF="http://dx.doi.org/10.1016/S0925-8388(00)00806-9">JOURNAL OF ALLOYS AND COMPOUNDS, 307, 10-16 (2000).</A></A><br>
 Evaluation of thermal properties of uranium dioxide by molecular
 dynamics.
</TD></TR>
<TR><TD>[Lippert1999]</TD><TD>
 <A NAME="reference_46">Lippert, G; Hutter, J; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1007/s002140050523">THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).</A></A><br>
 The Gaussian and augmented-plane-wave density functional method for ab
 initio molecular dynamics simulations.
</TD></TR>
<TR><TD>[Krack2000]</TD><TD>
 <A NAME="reference_48">Krack, M; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1039/b001167n">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).</A></A><br>
 All-electron ab-initio molecular dynamics.
</TD></TR>
<TR><TD>[Henkelman1999]</TD><TD>
 <A NAME="reference_28">Henkelman, G; Jonsson, H.<br>
 <A HREF="http://dx.doi.org/10.1063/1.480097">JOURNAL OF CHEMICAL PHYSICS, 111 (15), 7010-7022 (1999).</A></A><br>
 A dimer method for finding saddle points on high dimensional potential
 surfaces using only first derivatives.
</TD></TR>
<TR><TD>[Martyna1999]</TD><TD>
 <A NAME="reference_53">Martyna, GJ; Tuckerman, ME.<br>
 <A HREF="http://dx.doi.org/10.1063/1.477923">JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).</A></A><br>
 A reciprocal space based method for treating long range interactions in
 ab initio and force-field-based calculations in clusters.
</TD></TR>
<TR><TD>[BENGTSSON1999]</TD><TD>
 <A NAME="reference_5">BENGTSSON, L.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.59.12301">PHYSICAL REVIEW B, 59 (19), 12301-12304 (1999).</A></A><br>
 DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE.
</TD></TR>
<TR><TD>[Elstner1998]</TD><TD>
 <A NAME="reference_58">Elstner, M; Porezag, D; Jungnickel, G; Elsner, J; Haugk, M; Frauenheim, T; Suhai, S; Seifert, G.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.58.7260">PHYSICAL REVIEW B, 58 (11), 7260-7268 (1998).</A></A><br>
 Self-consistent-charge density-functional tight-binding method for
 simulations of complex materials properties.
</TD></TR>
<TR><TD>[Hartwigsen1998]</TD><TD>
 <A NAME="reference_43">Hartwigsen, C; Goedecker, S; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.58.3641">PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).</A></A><br>
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
</TD></TR>
<TR><TD>[Zhang1998]</TD><TD>
 <A NAME="reference_71">Zhang, YK; Yang, WT.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.80.890">PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998).</A></A><br>
 Comment on Generalized gradient approximation made simple.
</TD></TR>
<TR><TD>[Dudarev1998]</TD><TD>
 <A NAME="reference_83">Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.57.1505">PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).</A></A><br>
 Electron-energy-loss spectra and the structural stability of
 nickel oxide: An LSDA+U study.
</TD></TR>
<TR><TD>[JONSSON1998]</TD><TD>
 <A NAME="reference_18">JONSSON, H; MILLS, G; JACOBSEN, K W.<br>
Classical and Quantum Dynamics in Condensed Phase Simulations, 385-404 (1998).</A><br>
 Nudged elastic band method for finding minimum energy paths
 of transitions.
</TD></TR>
<TR><TD>[Lippert1997]</TD><TD>
 <A NAME="reference_45">Lippert, G; Hutter, J; Parrinello, M.<br>
 <A HREF="http://dx.doi.org/10.1080/002689797170220">MOLECULAR PHYSICS, 92 (3), 477-487 (1997).</A></A><br>
 A hybrid Gaussian and plane wave density functional scheme.
</TD></TR>
<TR><TD>[Dudarev1997]</TD><TD>
 <A NAME="reference_82">Dudarev, SL; Manh, DN; Sutton, AP.<br>
 <A HREF="http://dx.doi.org/10.1080/13642819708202343">PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).</A></A><br>
 Effect of Mott-Hubbard correlations on the electronic
 structure and structural stability of uranium dioxide.
</TD></TR>
<TR><TD>[Becke1997]</TD><TD>
 <A NAME="reference_96">Becke, AD.<br>
 <A HREF="http://dx.doi.org/10.1063/1.475007">JOURNAL OF CHEMICAL PHYSICS, 107 (20), (1997).</A></A><br>
 Density-functional thermochemistry .
 5. Systematic optimization of exchange-correlation functionals.
</TD></TR>
<TR><TD>[TOZER1996]</TD><TD>
 <A NAME="reference_11">TOZER, DJ; INGAMELLS, VE; HANDY, NC.<br>
 <A HREF="http://dx.doi.org/10.1063/1.472753">JOURNAL OF CHEMICAL PHYSICS, 105 (20), 9200-9213 (1996).</A></A><br>
 EXCHANGE-CORRELATION POTENTIALS.
</TD></TR>
<TR><TD>[Perdew1996]</TD><TD>
 <A NAME="reference_70">Perdew, JP; Burke, K; Ernzerhof, M.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevLett.77.3865">PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).</A></A><br>
 Generalized gradient approximation made simple.
</TD></TR>
<TR><TD>[Goedecker1996]</TD><TD>
 <A NAME="reference_42">Goedecker, S; Teter, M; Hutter, J.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.54.1703">PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).</A></A><br>
 Separable dual-space Gaussian pseudopotentials.
</TD></TR>
<TR><TD>[Toukmaji1996]</TD><TD>
 <A NAME="reference_52">Toukmaji, AY; Board, JA.<br>
 <A HREF="http://dx.doi.org/10.1016/0010-4655(96)00016-1">COMPUTER PHYSICS COMMUNICATIONS, 95 (2-3), 73-92 (1996).</A></A><br>
 Ewald summation techniques in perspective: A survey.
</TD></TR>
<TR><TD>[Seifert1996]</TD><TD>
 <A NAME="reference_59">Seifert, G; Porezag, D; Frauenheim, T.<br>
 <A HREF="http://dx.doi.org/10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U">INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 58 (2), 185-192 (1996).</A></A><br>
 Calculations of molecules, clusters, and solids with a simplified
 LCAO-DFT-LDA scheme.
</TD></TR>
<TR><TD>[ESSMANN1995]</TD><TD>
 <A NAME="reference_79">ESSMANN, U; PERERA, L; BERKOWITZ, ML; DARDEN, T; LEE, H; PEDERSEN, LG.<br>
 <A HREF="http://dx.doi.org/10.1063/1.470117">JOURNAL OF CHEMICAL PHYSICS, 103 (19), 8577-8593 (1995).</A></A><br>
 A SMOOTH PARTICLE MESH EWALD METHOD.
</TD></TR>
<TR><TD>[BLOCHL1995]</TD><TD>
 <A NAME="reference_12">BLOCHL, PE.<br>
 <A HREF="http://dx.doi.org/10.1063/1.470314">JOURNAL OF CHEMICAL PHYSICS, 103 (17), 7422-7428 (1995).</A></A><br>
 ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED
 DENSITIES AND DERIVED ATOMIC POINT CHARGES.
</TD></TR>
<TR><TD>[POREZAG1995]</TD><TD>
 <A NAME="reference_60">POREZAG, D; FRAUENHEIM, T; KOHLER, T; SEIFERT, G; KASCHNER, R.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.51.12947">PHYSICAL REVIEW B, 51 (19), 12947-12957 (1995).</A></A><br>
 CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF
 DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON.
</TD></TR>
<TR><TD>[SIEPMANN1995]</TD><TD>
 <A NAME="reference_34">SIEPMANN, JI; SPRIK, M.<br>
 <A HREF="http://dx.doi.org/10.1063/1.469429">JOURNAL OF CHEMICAL PHYSICS, 102 (1), 511-524 (1995).</A></A><br>
 INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON
 WATER/ELECTRODE SYSTEMS.
</TD></TR>
<TR><TD>[BYRD1995]</TD><TD>
 <A NAME="reference_66">BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY.<br>
 <A HREF="http://dx.doi.org/10.1137/0916069">SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995).</A></A><br>
 A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION.
</TD></TR>
<TR><TD>[ZHAO1994]</TD><TD>
 <A NAME="reference_10">ZHAO, QS; MORRISON, RC; PARR, RG.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevA.50.2138">PHYSICAL REVIEW A, 50 (3), 2138-2142 (1994).</A></A><br>
 From electron densities to Kohn-Sham kinetic energies, orbital energies,
 exchange-correlation potentials, and exchange-correlation energies.
</TD></TR>
<TR><TD>[ORTIZ1994]</TD><TD>
 <A NAME="reference_68">ORTIZ, G; BALLONE, P.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.50.1391">PHYSICAL REVIEW B, 50 (3), 1391-1405 (1994).</A></A><br>
 CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND
 MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS.
</TD></TR>
<TR><TD>[DARDEN1993]</TD><TD>
 <A NAME="reference_81">DARDEN, T; YORK, D; PEDERSEN, L.<br>
 <A HREF="http://dx.doi.org/10.1063/1.464397">JOURNAL OF CHEMICAL PHYSICS, 98 (12), 10089-10092 (1993).</A></A><br>
 PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS.
</TD></TR>
<TR><TD>[Mitchell1993]</TD><TD>
 <A NAME="reference_111">Mitchell, PJ; Fincham D.<br>
 <A HREF="http://dx.doi.org/10.1088/0953-8984/5/8/006">J. Phys.: Condens. Matter, 5 (8), (1993).</A></A><br>
 Shell model simulations by adiabatic dynamics.
</TD></TR>
<TR><TD>[Rappe1992]</TD><TD>
 <A NAME="reference_159">Rappe, AK; Casewit, CJ; Colwell, KS; Goddard, WA; Skiff, WM.<br>
 <A HREF="http://dx.doi.org/10.1021/ja00051a040">JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114 (25), 10024-10035 (1992).</A></A><br>
 UFF, a full periodic table force field for molecular
 mechanics and molecular dynamics simulations.
</TD></TR>
<TR><TD>[TUCKERMAN1992]</TD><TD>
 <A NAME="reference_135">TUCKERMAN, M; BERNE, BJ; MARTYNA, GJ.<br>
 <A HREF="http://dx.doi.org/10.1063/1.463137">JOURNAL OF CHEMICAL PHYSICS, 97 (3), 1990-2001 (1992).</A></A><br>
 REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS.
</TD></TR>
<TR><TD>[THIEL1992]</TD><TD>
 <A NAME="reference_23">THIEL, W; VOITYUK, AA.<br>
 <A HREF="http://dx.doi.org/10.1007/BF01134863">THEORETICA CHIMICA ACTA, 81 (6), 391-404 (1992).</A></A><br>
 EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS
 AND PRELIMINARY NUMERICAL RESULTS.
</TD></TR>
<TR><TD>[BECKE1989]</TD><TD>
 <A NAME="reference_95">BECKE, AD; ROUSSEL, MR.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevA.39.3761">PHYSICAL REVIEW A, 39 (8), 3761-3767 (1989).</A></A><br>
 EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL.
</TD></TR>
<TR><TD>[STEWART1989]</TD><TD>
 <A NAME="reference_24">STEWART, JJP.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.540100208">JOURNAL OF COMPUTATIONAL CHEMISTRY, 10 (2), 209-220 (1989).</A></A><br>
 OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD.
</TD></TR>
<TR><TD>[TERSOFF1988]</TD><TD>
 <A NAME="reference_33">TERSOFF, J.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.38.9902">PHYSICAL REVIEW B, 38 (14), 9902-9905 (1988).</A></A><br>
 EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC
 PROPERTIES.
</TD></TR>
<TR><TD>[BECKE1988]</TD><TD>
 <A NAME="reference_69">BECKE, AD.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevA.38.3098">PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).</A></A><br>
 DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
 ASYMPTOTIC-BEHAVIOR.
</TD></TR>
<TR><TD>[LEE1988]</TD><TD>
 <A NAME="reference_73">LEE, CT; YANG, WT; PARR, RG.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.37.785">PHYSICAL REVIEW B, 37 (2), 785-789 (1988).</A></A><br>
 DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
 FUNCTIONAL OF THE ELECTRON-DENSITY.
</TD></TR>
<TR><TD>[Becke1988]</TD><TD>
 <A NAME="reference_178">Becke, AD.<br>
 <A HREF="http://dx.doi.org/10.1063/1.454033">JOURNAL OF CHEMICAL PHYSICS, 88 (4), 2547-2553 (1988).</A></A><br>
 A multicenter numerical integration scheme for polyatomic molecules.
</TD></TR>
<TR><TD>[ELBER1987]</TD><TD>
 <A NAME="reference_19">ELBER, R; KARPLUS, M.<br>
 <A HREF="http://dx.doi.org/10.1016/0009-2614(87)80576-6">CHEMICAL PHYSICS LETTERS, 139 (5), 375-380 (1987).</A></A><br>
 A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES -
 APPLICATION TO MYOGLOBIN.
</TD></TR>
<TR><TD>[FOILES1986]</TD><TD>
 <A NAME="reference_6">FOILES, SM; BASKES, MI; DAW, MS.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.33.7983">PHYSICAL REVIEW B, 33 (12), 7983-7991 (1986).</A></A><br>
 EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD,
 PT, AND THEIR ALLOYS.
</TD></TR>
<TR><TD>[DEWAR1985]</TD><TD>
 <A NAME="reference_26">DEWAR, MJS; ZOEBISCH, EG; HEALY, EF; STEWART, JJP.<br>
 <A HREF="http://dx.doi.org/10.1021/ja00299a024">JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107 (13), 3902-3909 (1985).</A></A><br>
 THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1
 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL.
</TD></TR>
<TR><TD>[Ehrhardt1985]</TD><TD>
 <A NAME="reference_168">Ehrhardt, C; Ahlrichs, R.<br>
 <A HREF="http://dx.doi.org/10.1007/BF00526774">Theoret. Chim. Acta, 68 (3), 231-245 (1985).</A></A><br>
 Population analysis based on occupation numbers II.
 Relationship between shared electron numbers and bond energies and
 characterization of hypervalent contributions.
</TD></TR>
<TR><TD>[NOSE1984]</TD><TD>
 <A NAME="reference_36">NOSE, S.<br>
 <A HREF="http://dx.doi.org/10.1063/1.447334">JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).</A></A><br>
 A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
 METHODS.
</TD></TR>
<TR><TD>[NOSE1984b]</TD><TD>
 <A NAME="reference_37">NOSE, S.<br>
 <A HREF="http://dx.doi.org/10.1080/00268978400101201">MOLECULAR PHYSICS, 52 (2), 255-268 (1984).</A></A><br>
 A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
</TD></TR>
<TR><TD>[EVANS1983]</TD><TD>
 <A NAME="reference_65">EVANS, DJ; HOOVER, WG; FAILOR, BH; MORAN, B; LADD, AJC.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevA.28.1016">PHYSICAL REVIEW A, 28 (2), 1016-1021 (1983).</A></A><br>
 NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST
 CONSTRAINT.
</TD></TR>
<TR><TD>[Stewart1982]</TD><TD>
 <A NAME="reference_86">Stewart, JJP; Csaszar, P; Pulay, P.<br>
 <A HREF="http://dx.doi.org/10.1002/jcc.540030214">JOURNAL OF COMPUTATIONAL CHEMISTRY, 3 (2), 227-228 (1982).</A></A><br>
 Fast semi-empirical calculations.
</TD></TR>
<TR><TD>[PERDEW1981]</TD><TD>
 <A NAME="reference_55">PERDEW, JP; ZUNGER, A.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.23.5048">PHYSICAL REVIEW B, 23 (10), 5048-5079 (1981).</A></A><br>
 SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR
 MANY-ELECTRON SYSTEMS.
</TD></TR>
<TR><TD>[VOSKO1980]</TD><TD>
 <A NAME="reference_78">VOSKO, SH; WILK, L; NUSAIR, M.<br>
 <A HREF="http://dx.doi.org/10.1139/p80-159">CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980).</A></A><br>
 ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL
 SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS.
</TD></TR>
<TR><TD>[Brelaz1979]</TD><TD>
 <A NAME="reference_4">Brelaz, D.<br>
 <A HREF="http://dx.doi.org/10.1145/359094.359101">COMMUNICATIONS OF THE ACM, 22 (4), 251-256 (1979).</A></A><br>
 New methods to color the vertices of a graph.
</TD></TR>
<TR><TD>[MacDonald1978]</TD><TD>
 <A NAME="reference_161">MacDonald, AH.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.18.5897">PHYSICAL REVIEW B, 18 (10), 5897-5899 (1978).</A></A><br>
 Comment on special points for Brillouin-zone integrations.
</TD></TR>
<TR><TD>[DEWAR1977]</TD><TD>
 <A NAME="reference_27">DEWAR, MJS; THIEL, W.<br>
 <A HREF="http://dx.doi.org/10.1021/ja00457a004">JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99 (15), 4899-4907 (1977).</A></A><br>
 GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND
 PARAMETERS.
</TD></TR>
<TR><TD>[Monkhorst1976]</TD><TD>
 <A NAME="reference_160">Monkhorst, HJ; Pack, JD.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRevB.13.5188">PHYSICAL REVIEW B, 13 (12), 5188-5192 (1976).</A></A><br>
 Special points for Brillouin-zone integrations.
</TD></TR>
<TR><TD>[Heinzmann1976]</TD><TD>
 <A NAME="reference_167">Heinzmann, R; Ahlrichs, R.<br>
 <A HREF="http://dx.doi.org/10.1007/BF00548289">Theoret. Chim. Acta, 42 (1), 33-45 (1976).</A></A><br>
 Population analysis based on occupation numbers of modified atomic orbitals (MAOs).
</TD></TR>
<TR><TD>[FUMI1964]</TD><TD>
 <A NAME="reference_31">FUMI, FG; TOSI, MP.<br>
 <A HREF="http://dx.doi.org/10.1016/0022-3697(64)90159-3">JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 31-43 (1964).</A></A><br>
 IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I.
 HUGGINS-MAYER + PAULING FORMS.
</TD></TR>
<TR><TD>[TOSI1964]</TD><TD>
 <A NAME="reference_32">TOSI, MP; FUMI, FG.<br>
 <A HREF="http://dx.doi.org/10.1016/0022-3697(64)90160-X">JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 45-52 (1964).</A></A><br>
 IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2.
 GENERALIZED.
</TD></TR>
<TR><TD>[Dick1958]</TD><TD>
 <A NAME="reference_110">Dick, BG; Overhauser, AW.<br>
 <A HREF="http://dx.doi.org/10.1103/PhysRev.112.90">Phys. Rev., 112 (1), (1958).</A></A><br>
 Theory of the Dielectric Constants of Alkali Halide Crystals.
</TD></TR>
<TR><TD>[Ewald1921]</TD><TD>
 <A NAME="reference_80">Ewald, PP.<br>
 <A HREF="http://dx.doi.org/10.1002/andp.19213690304">ANNALEN DER PHYSIK, 369 (3), 253-287 (1921).</A></A><br>
 Die Berechnung optischer und elektrostatischer Gitterpotentiale.
</TD></TR>
</TABLE>
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