The cp2k literature list

CP2K references

[Golze2017] Golze, D; Benedikter, N; Iannuzzi, M; Wilhelm, J; Hutter, J.
The Journal of Chemical Physics, 146 (3), 034105 (2017).
Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.
[Holmberg2017] Holmberg, N; Laasonen, K.
Journal of Chemical Theory and Computation, 13 (2), (2017).
Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions.
[Andermatt2016] Andermatt, S; Cha, J; Schiffmann, F; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (7), 3214-3227 (2016).
Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.
[Rybkin2016] Rybkin, VV; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (5), 2214-2223 (2016).
Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids.
[Kapil2016] Kapil, V; VandeVondele, J; Ceriotti, M.
JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016).
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.
[BaniHashemian2016] Bani-Hashemian, MH; Bruck, S; Luisier, M; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 144 (4), 044113 (2016).
A generalized Poisson solver for first-principles device simulations.
[Zhu2016] Zhu, L; Amsler, M; Fuhrer, T; Schaefer, B; Faraji, S; Rostami, S; Ghasemi, SA; Sadeghi, A; Grauzinyte, M; Wolverton, C; Goedecker, S.
JOURNAL OF CHEMICAL PHYSICS, 144 (3), 034203 (2016).
A fingerprint based metric for measuring similarities of crystalline structures.
[Schuett2016] Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
[DelBen2015b] Del Ben, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 143 (10), 102803 (2015).
Forces and stress in second order Moller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach.
[Schiffmann2015] Schiffmann, F; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 142 (24), 244117 (2015).
Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.
[Golze2015] Golze, D; Hutter, J; Iannuzzi, M.
Physical Chemistry Chemical Physics, 17 (22), 14307-14316 (2015).
Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.
[DelBen2015] Del Ben, M; Schuett, O; Wentz, T; Messmer, P; Hutter, J; VandeVondele, J.
COMPUTER PHYSICS COMMUNICATIONS, 187, 120-129 (2015).
Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution.
[Mavros2015] Mavros, MG; Van Voorhis, T.
The Journal of Chemical Physics, 143 (23), (2015).
Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer.
[Luber2014] Luber, S; Iannuzzi, M; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094503 (2014).
Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane.
[Merlot2014] Merlot, P; Izsak, R; Borgo, A; Kjaergaard, T; Helgaker, T; Reine, S.
JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094104 (2014).
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.
[Borstnik2014] Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse row library.
[Walewski2014] Walewski, L; Forbert, H; Marx, D.
COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 884-899 (2014).
Reactive path integral quantum simulations of molecules solvated in superfluid helium.
[Rubensson2014] Rubensson, E.; Niklasson, A..
SIAM Journal on Scientific Computing, 36 (2), B147-B170 (2014).
Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics.
[Ceriotti2014] Ceriotti, M; More, J; Manolopoulos, DE.
COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014).
i-PI: A Python interface for ab initio path integral molecular dynamics simulations.
[Schonherr2014] Schonherr, M; Slater, B; Hutter, J; VandeVondele, J.
JOURNAL OF PHYSICAL CHEMISTRY B, 118 (2), 590-596 (2014).
Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory.
[Hutter2014] Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
[QUIP2014] QUIP.
web site, (2014).

libAtoms/QUIP libraries from http://www.libatoms.org, please cite web site and references for appropriate potential invoked.
[Bruck2014] Bruck, S; Calderara, M; Bani-Hashemian, MH; VandeVondele, J; Luisier, M.
2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE), (2014).
Towards ab-initio simulations of nanowire field-effect transistors.
[Marek2014] Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.
[Golze2013] Golze, D; Iannuzzi, M; Nguyen, M-T; Passerone, D; Hutter, J.
Journal of Chemical Theory and Computation, 9 (11), 5086-5097 (2013).
Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.
[Bates2013] Bates, JE.
JOURNAL OF CHEMICAL PHYSICS, 139 (17), 171103 (2013).
Communication: Random phase approximation renormalized many-body perturbation theory.
[Khaliullin2013] Khaliullin, RZ; VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4421-4427 (2013).
Efficient Linear-Scaling Density Functional Theory for Molecular Systems.
[Lin2013] Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin.
JOURNAL OF PHYSICS-CONDENSED MATTER, 25 (29), 295501 (2013).
Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion.
[DelBen2013] Del Ben, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).
Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.
[Tran2013] Tran, F; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 138 (20), 204103 (2013).
Nonlocal van der Waals functionals: The case of rare-gas dimers and solids.
[Sabatini2013] Sabatini, R; Gorni, T; de Gironcoli, S.
Phys. Rev. B, 87 (4), 041108(R) (2013).
Nonlocal van der Waals density functional made simple and efficient.
[DelBen2012] Del Ben, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
[Marques2012] Marques, MAL; Oliveira, MJT; Burnus, T.
COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).
LIBXC: A library of exchange and correlation functionals for density functional theory.
[VandeVondele2012] VandeVondele, J; Borstnik, U; Hutter, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (10), 3565-3573 (2012).
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.
[Devynck2012] Devynck, F; Iannuzzi, M; Krack, M.
Phys. Rev. B, 85 (18), (2012).
Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations.
[Andreussi2012] Andreussi, O; Dabo, I; Marzari, N.
J. Chem. Phys., 136 (6), 064102 (2012).
Revised self-consistent continuum solvation in electronic-structure calculations.
[Ceriotti2012] Ceriotti, M; Manolopoulos, D.
PHYSICAL REVIEW LETTERS, 109 (10), 100604 (2012).
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei.
[Wellendorff2012] Wellendorff, J; Lundgaard, K; Mogelhoj, A; Petzold, V; Landis, D; Norskov, J; Bligaard, T; Jacobsen, K.
PHYSICAL REVIEW B, 85 (23), 235149 (2012).
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation.
[Bernstein2012] Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012).
QM/MM simulation of liquid water with an adaptive quantum region.
[Jones2011] Jones, Andrew; Leimkuhler, Ben.
JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011).
Adaptive stochastic methods for sampling driven molecular systems.
[Grimme2011] Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
[Guidon2010] Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010).
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
[Grimme2010] Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
[Ceriotti2010] Ceriotti, M; Parrinello, M; Markland, T; Manolopoulos, D.
JOURNAL OF CHEMICAL PHYSICS, 133 (12), 124104 (2010).
Efficient stochastic thermostatting of path integral molecular dynamics.
[Guidon2009] Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.
[Rayson2009] Rayson, M. J.; Briddon, P. R..
PHYSICAL REVIEW B, 80 (20), 205104 (2009).
Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems.
[Campana2009] Campana, C; Mussard, B; Woo, T K.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (10), 2866 (2009).
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional.
[Kikuchi2009] Kikuchi, Y; Imamura, Y; Nakai, H.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (11), 2464-2473 (2009).
One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses.
[Lin2009] Lin, L; Lu, JF; Ying, LX; Car, R; E, WN.
COMMUNICATIONS IN MATHEMATICAL SCIENCES, 7 (3), 755-777 (2009).
FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS.
[RomanPerez2009] Roman-Perez, G; Soler, JM.
Phys. Rev. Lett., 103 (9), 096102 (2009).
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes.
[Ceriotti2009b] Ceriotti, M; Bussi, G; Parrinello, M.
PHYSICAL REVIEW LETTERS, 103 (3), 030603 (2009).
Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat.
[Weber2009] Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroduier, M.
THE JOURNAL OF CHEMICAL PHYSICS, 131 (1), 014106 (2009).
Magnetic Linear Response Properties Calculations with the Gaussian and Augmanted-Plane-Wave Method.
[Stengel2009] Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David.
NATURE PHYSICS, 5 (4), 304-308 (2009).
Ab initio molecular dynamics in a finite homogeneous electric field Electric displacement as the fundamental variable in electronic-structure calculations.
[Bernstein2009] Bernstein, N; Kermode, J R; Csanyi, G.
REPORTS ON PROGRESS IN PHYSICS, 72 (2), 026501 (2009).
Hybrid atomistic simulation methods for materials systems.
[Ceriotti2009] Ceriotti, M; Bussi, G; Parrinello, M.
PHYSICAL REVIEW LETTERS, 102 (2), 020601 (2009).
Langevin equation with colored noise for constant-temperature molecular dynamics simulations.
[Migliore2009] Migliore, A.
The Journal of Chemical Physics, 131 (11), (2009).
Full-electron calculation of effective electronic couplings and.
[Kantorovich2008] Kantorovich, L.
PHYSICAL REVIEW B, 78 (9), 094304 (2008).
Generalized Langevin equation for solids. I. Rigorous derivation and main properties.
[Kantorovich2008b] Kantorovich, L; Rompotis, N.
PHYSICAL REVIEW B, 78 (9), 094305 (2008).
Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations.
[Gilbert2008] Gilbert, ATB; Besley, NA; Gill, PMW.
THE JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13164-13171 (2008).
Self-consistent field calculations of excited states using the maximum overlap method (MOM).
[Laino2008] Laino, T; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).
Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].
[Guidon2008] Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
Ab initio molecular dynamics using hybrid density functionals.
[Chang2008] Chang, DT; Schenter, GK; Garrett, BC.
JOURNAL OF CHEMICAL PHYSICS, 128 (16), 164111 (2008).
Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters.
[Perdew2008] Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE; Constantin, LA; Zhou, X; Burke, K.
PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008).
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
[Proynov2008] Proynov, E; Gan, Z; Kong, J.
CHEMICAL PHYSICS LETTERS, 455 (1-3), 103-109 (2008).
Analytical representation of the Becke-Roussel exchange functional.
[Weber2008] Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN.
JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008).
Direct energy functional minimization under orthogonality constraints.
[Barducci2008] Barducci, A; Bussi, G; Parrinello, M.
PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008).
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method.
[Stewart2007] Stewart, JJP.
JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007).
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements.
[Khaliullin2008] Khaliullin, RZ; Bell, AT; Head-Gordon, M.
Journal of Chemical Physics, 128 (18), 184112 (2008).
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals.
[VandeVondele2007] VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
[Genovese2007] Genovese, L; Deutsch, T; Goedecker, S.
JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
Efficient and accurate three-dimensional Poisson solver for surface problems.
[Hu2007] Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT.
JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007).
Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state.
[Kuhne2007] Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.
[Branduardi2007] Branduardi, D; Gervasio, FL; Parrinello, M.
JOURNAL OF CHEMICAL PHYSICS, 126 (5), 054103 (2007).
From A to B in free energy space.
[Bussi2007] Bussi, G; Donadio, D; Parrinello, M.
JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007).
Canonical sampling through velocity rescaling.
[Iannuzzi2007] Iannuzzi, M; Hutter, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (13), 1599-1610 (2007).
Inner-shell spectroscopy by the Gaussian and augmented plane wave method.
[Khaliullin2007] Khaliullin, RZ; Cobar, EA; Lochan, RC; Bell, AT; Head-Gordon, M.
Journal of Physical Chemistry A, 111 (36), 8753-8765 (2007).
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.
[Grimme2006] Grimme, S.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006).
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
[VandenEijnden2006] Vanden-Eijnden, E; Ciccotti, G.
CHEMICAL PHYSICS LETTERS, 429 (1-3), 310-316 (2006).
Second-order integrators for Langevin equations with holonomic constraints.
[Laino2006] Laino, T; Mohamed, F; Laio, A; Parrinello, M.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006).
An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations.
[Genovese2006] Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.
JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).
Efficient solution of Poisson's equation with free boundary conditions.
[Vydrov2006] Vydrov, OA; Heyd, J; Krukau, AV; Scuseria, GE.
JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074106 (2006).
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals.
[Rocha2006] Rocha, GB; Freire, RO; Simas, AM; Stewart, JJP.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (10), 1101-1111 (2006).
RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
[Heyd2006] Heyd, J; Scuseria, GE; Ernzerhof, M.
JOURNAL OF CHEMICAL PHYSICS, 124 (21), 219906 (2006).
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003).
[Iannuzzi2006] Iannuzzi, M; Kirchner, B; Hutter, J.
CHEMICAL PHYSICS LETTERS, 421 (1-3), 16-20 (2006).
Density functional embedding for molecular systems.
[VandeVondele2006] VandeVondele, J; Iannuzzi, M; Hutter, J.
Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1, 703, 287-314 (2006).
Large scale condensed matter calculations using the gaussian and augmented plane waves method.
[West2006] West, D; Estreicher, S. K..
PHYSICAL REVIEW LETTERS, 96 (11), 115504 (2006).
First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si.
[Laino2005] Laino, T; Mohamed, F; Laio, A; Parrinello, M.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005).
An efficient real space multigrid QM/MM electrostatic coupling.
[Krack2005] Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals.
[Zhechkov2005] Zhechkov, L; Heine, T; Patchkovskii, S; Seifert, G; Duarte, HA.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (5), 841-847 (2005).
An efficient a Posteriori treatment for dispersion interaction in density-functional-based tight binding.
[dAvezac2005] d'Avezac, M; Calandra, M; Mauri, F.
PHYSICAL REVIEW B, 71 (20), 205210 (2005).
Density functional theory description of hole-trapping in SiO2: A self-interaction-corrected approach.
[VandeVondele2005] VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J.
COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.
[Frigo2005] Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
[Iannuzzi2005] Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method.
[VandeVondele2005b] VandeVondele, J; Sprik, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (7), 1363-1367 (2005).
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.
[Dion2004] Dion, M; Rydberg, H; Schroder, E; Langreth, DC; Lundqvist, BI.
Phys. Rev. Lett., 92 (24), 246401 (2004).
Van der Waals density functional for general geometries.
[Heyd2004] Heyd, J; Scuseria, GE.
JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).
Assessment and validation of a screened Coulomb hybrid density functional.
[Lu2004] Lu, WC; Wang, CZ; Schmidt, MW; Bytautas, L; Ho, KM; Ruedenberg, K.
JOURNAL OF CHEMICAL PHYSICS, 120 (6), 2629-2637 (2004).
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals.
[Trygubenko2004] Trygubenko, SA; Wales, DJ.
JOURNAL OF CHEMICAL PHYSICS, 120 (5), 2082-2094 (2004).
A doubly nudged elastic band method for finding transition states.
[Kolafa2004] Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
[Goedecker2004] Goedecker, S.
Journal of Chemical Physics, 120 (21), 9911-9917 (2004).
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems.
[Aguado2003] Aguado, A; Madden, PA.
JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).
Ewald summation of electrostatic multipole interactions up to the quadrupolar level.
[Tao2003] Tao, JM; Perdew, JP; Staroverov, VN; Scuseria, GE.
PHYSICAL REVIEW LETTERS, 91 (14), 146401 (2003).
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids.
[Hunt2003] Hunt, P; Sprik, M; Vuilleumier, R.
CHEMICAL PHYSICS LETTERS, 376 (1-2), 68-74 (2003).
Thermal versus electronic broadening in the density of states of liquid water.
[Kunert2003] Kunert, T; Schmidt, R.
EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003).
Non-adiabatic quantum molecular dynamics: General formalism and case study H-2(+) in strong laser fields.
[Ricci2003] Ricci, A; Ciccotti, G.
MOLECULAR PHYSICS, 101 (12), 1927-1931 (2003).
Algorithms for Brownian dynamics.
[Niklasson2003] Niklasson, AMN; Tymczak, CJ; Challacombe, M.
JOURNAL OF CHEMICAL PHYSICS, 118 (19), 8611-8620 (2003).
Trace resetting density matrix purification in O(N) self-consistent-field theory.
[Heyd2003] Heyd, J; Scuseria, GE; Ernzerhof, M.
JOURNAL OF CHEMICAL PHYSICS, 118 (18), 8207-8215 (2003).
Hybrid functionals based on a screened Coulomb potential.
[Shao2003] Shao, Y; Saravanan, C; Head-Gordon, M; White, CA.
JOURNAL OF CHEMICAL PHYSICS, 118 (14), 6144-6151 (2003).
Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations.
[VandeVondele2003] VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure calculations.
[Minary2003] Minary, P; Martyna, GJ; Tuckerman, ME.
JOURNAL OF CHEMICAL PHYSICS, 118 (6), 2510-2526 (2003).
Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics.
[Repasky2002] Repasky, MP; Chandrasekhar, J; Jorgensen, WL.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 23 (16), 1601-1622 (2002).
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.
[Krack2002] Krack, M; Gambirasio, A; Parrinello, M.
JOURNAL OF CHEMICAL PHYSICS, 117 (20), 9409-9412 (2002).
Ab initio x-ray scattering of liquid water.
[Umari2002] Umari, P; Pasquarello, A.
PHYSICAL REVIEW LETTERS, 89 (15), 157602 (2002).
Ab initio molecular dynamics in a finite homogeneous electric field.
[Souza2002] Souza, I; Iniguez, J; Vanderbilt, D.
PHYSICAL REVIEW LETTERS, 89 (11), 117602 (2002).
First-principles approach to insulators in finite electric fields.
[E2002] E, WN; Ren, WQ; Vanden-Eijnden, E.
PHYSICAL REVIEW B, 66 (5), 052301 (2002).
String method for the study of rare events.
[Putrino2002] Putrino, A; Parrinello, M.
PHYSICAL REVIEW LETTERS, 88 (17), 176401 (2002).
Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations.
[Fattebert2002] Fattebert, JL; Gygi, F.
J. Comput. Chem., 23 (6), (2002).
Density functional theory for efficient ab initio molecular dynamics simulations in solution.
[Berghold2002] Berghold, G; Parrinello, M; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 116 (5), 1800-1810 (2002).
Polarized atomic orbitals for linear scaling methods.
[VandeVondele2002] VandeVondele, J; Rothlisberger, U.
JOURNAL OF PHYSICAL CHEMISTRY B, 106 (1), 203-208 (2002).
Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces.
[Sebastiani2001] Sebastiani, D; Parrinello, M.
THE JOURNAL OF PHYSICAL CHEMISTRY A, 105 (10), 1951-1958 (2001).
A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems.
[Henkelman2000] Henkelman, G; Uberuaga, BP; Jonsson, H.
JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9901-9904 (2000).
A climbing image nudged elastic band method for finding saddle points and minimum energy paths.
[Henkelman2000b] Henkelman, G; Jonsson, H.
JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9978-9985 (2000).
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points.
[Putrino2000] Putrino, A; Sebastiani, D; Parrinello, M.
JOURNAL OF CHEMICAL PHYSICS, 113 (17), 7102-7109 (2000).
Generalized Variational Density Functional Perturbation Theory.
[Yamada2000] Yamada, K; Kurosaki, K; Uno, M; Yamanaka, S.
JOURNAL OF ALLOYS AND COMPOUNDS, 307, 10-16 (2000).
Evaluation of thermal properties of uranium dioxide by molecular dynamics.
[Lippert1999] Lippert, G; Hutter, J; Parrinello, M.
THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations.
[Krack2000] Krack, M; Parrinello, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
All-electron ab-initio molecular dynamics.
[Henkelman1999] Henkelman, G; Jonsson, H.
JOURNAL OF CHEMICAL PHYSICS, 111 (15), 7010-7022 (1999).
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives.
[Martyna1999] Martyna, GJ; Tuckerman, ME.
JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters.
[BENGTSSON1999] BENGTSSON, L.
PHYSICAL REVIEW B, 59 (19), 12301-12304 (1999).
DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE.
[Elstner1998] Elstner, M; Porezag, D; Jungnickel, G; Elsner, J; Haugk, M; Frauenheim, T; Suhai, S; Seifert, G.
PHYSICAL REVIEW B, 58 (11), 7260-7268 (1998).
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties.
[Hartwigsen1998] Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
[Zhang1998] Zhang, YK; Yang, WT.
PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998).
Comment on Generalized gradient approximation made simple.
[Dudarev1998] Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP.
PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study.
[JONSSON1998] JONSSON, H; MILLS, G; JACOBSEN, K W.
Classical and Quantum Dynamics in Condensed Phase Simulations, 385-404 (1998).

Nudged elastic band method for finding minimum energy paths of transitions.
[Lippert1997] Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
[Dudarev1997] Dudarev, SL; Manh, DN; Sutton, AP.
PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).
Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide.
[Becke1997] Becke, AD.
JOURNAL OF CHEMICAL PHYSICS, 107 (20), (1997).
Density-functional thermochemistry . 5. Systematic optimization of exchange-correlation functionals.
[TOZER1996] TOZER, DJ; INGAMELLS, VE; HANDY, NC.
JOURNAL OF CHEMICAL PHYSICS, 105 (20), 9200-9213 (1996).
EXCHANGE-CORRELATION POTENTIALS.
[Perdew1996] Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
[Goedecker1996] Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
[Toukmaji1996] Toukmaji, AY; Board, JA.
COMPUTER PHYSICS COMMUNICATIONS, 95 (2-3), 73-92 (1996).
Ewald summation techniques in perspective: A survey.
[Seifert1996] Seifert, G; Porezag, D; Frauenheim, T.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 58 (2), 185-192 (1996).
Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme.
[ESSMANN1995] ESSMANN, U; PERERA, L; BERKOWITZ, ML; DARDEN, T; LEE, H; PEDERSEN, LG.
JOURNAL OF CHEMICAL PHYSICS, 103 (19), 8577-8593 (1995).
A SMOOTH PARTICLE MESH EWALD METHOD.
[BLOCHL1995] BLOCHL, PE.
JOURNAL OF CHEMICAL PHYSICS, 103 (17), 7422-7428 (1995).
ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED DENSITIES AND DERIVED ATOMIC POINT CHARGES.
[POREZAG1995] POREZAG, D; FRAUENHEIM, T; KOHLER, T; SEIFERT, G; KASCHNER, R.
PHYSICAL REVIEW B, 51 (19), 12947-12957 (1995).
CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON.
[SIEPMANN1995] SIEPMANN, JI; SPRIK, M.
JOURNAL OF CHEMICAL PHYSICS, 102 (1), 511-524 (1995).
INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON WATER/ELECTRODE SYSTEMS.
[BYRD1995] BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY.
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995).
A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION.
[ZHAO1994] ZHAO, QS; MORRISON, RC; PARR, RG.
PHYSICAL REVIEW A, 50 (3), 2138-2142 (1994).
From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies.
[ORTIZ1994] ORTIZ, G; BALLONE, P.
PHYSICAL REVIEW B, 50 (3), 1391-1405 (1994).
CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS.
[DARDEN1993] DARDEN, T; YORK, D; PEDERSEN, L.
JOURNAL OF CHEMICAL PHYSICS, 98 (12), 10089-10092 (1993).
PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS.
[Mitchell1993] Mitchell, PJ; Fincham D.
J. Phys.: Condens. Matter, 5 (8), (1993).
Shell model simulations by adiabatic dynamics.
[Rappe1992] Rappe, AK; Casewit, CJ; Colwell, KS; Goddard, WA; Skiff, WM.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114 (25), 10024-10035 (1992).
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.
[TUCKERMAN1992] TUCKERMAN, M; BERNE, BJ; MARTYNA, GJ.
JOURNAL OF CHEMICAL PHYSICS, 97 (3), 1990-2001 (1992).
REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS.
[THIEL1992] THIEL, W; VOITYUK, AA.
THEORETICA CHIMICA ACTA, 81 (6), 391-404 (1992).
EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTS.
[BECKE1989] BECKE, AD; ROUSSEL, MR.
PHYSICAL REVIEW A, 39 (8), 3761-3767 (1989).
EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL.
[STEWART1989] STEWART, JJP.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 10 (2), 209-220 (1989).
OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD.
[TERSOFF1988] TERSOFF, J.
PHYSICAL REVIEW B, 38 (14), 9902-9905 (1988).
EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC PROPERTIES.
[BECKE1988] BECKE, AD.
PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).
DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR.
[LEE1988] LEE, CT; YANG, WT; PARR, RG.
PHYSICAL REVIEW B, 37 (2), 785-789 (1988).
DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY.
[Becke1988] Becke, AD.
JOURNAL OF CHEMICAL PHYSICS, 88 (4), 2547-2553 (1988).
A multicenter numerical integration scheme for polyatomic molecules.
[ELBER1987] ELBER, R; KARPLUS, M.
CHEMICAL PHYSICS LETTERS, 139 (5), 375-380 (1987).
A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES - APPLICATION TO MYOGLOBIN.
[FOILES1986] FOILES, SM; BASKES, MI; DAW, MS.
PHYSICAL REVIEW B, 33 (12), 7983-7991 (1986).
EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD, PT, AND THEIR ALLOYS.
[DEWAR1985] DEWAR, MJS; ZOEBISCH, EG; HEALY, EF; STEWART, JJP.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107 (13), 3902-3909 (1985).
THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL.
[Ehrhardt1985] Ehrhardt, C; Ahlrichs, R.
Theoret. Chim. Acta, 68 (3), 231-245 (1985).
Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions.
[NOSE1984] NOSE, S.
JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS.
[NOSE1984b] NOSE, S.
MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
[EVANS1983] EVANS, DJ; HOOVER, WG; FAILOR, BH; MORAN, B; LADD, AJC.
PHYSICAL REVIEW A, 28 (2), 1016-1021 (1983).
NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST CONSTRAINT.
[Stewart1982] Stewart, JJP; Csaszar, P; Pulay, P.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 3 (2), 227-228 (1982).
Fast semi-empirical calculations.
[PERDEW1981] PERDEW, JP; ZUNGER, A.
PHYSICAL REVIEW B, 23 (10), 5048-5079 (1981).
SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS.
[VOSKO1980] VOSKO, SH; WILK, L; NUSAIR, M.
CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980).
ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS.
[Brelaz1979] Brelaz, D.
COMMUNICATIONS OF THE ACM, 22 (4), 251-256 (1979).
New methods to color the vertices of a graph.
[MacDonald1978] MacDonald, AH.
PHYSICAL REVIEW B, 18 (10), 5897-5899 (1978).
Comment on special points for Brillouin-zone integrations.
[DEWAR1977] DEWAR, MJS; THIEL, W.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99 (15), 4899-4907 (1977).
GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS.
[Monkhorst1976] Monkhorst, HJ; Pack, JD.
PHYSICAL REVIEW B, 13 (12), 5188-5192 (1976).
Special points for Brillouin-zone integrations.
[Heinzmann1976] Heinzmann, R; Ahlrichs, R.
Theoret. Chim. Acta, 42 (1), 33-45 (1976).
Population analysis based on occupation numbers of modified atomic orbitals (MAOs).
[FUMI1964] FUMI, FG; TOSI, MP.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 31-43 (1964).
IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I. HUGGINS-MAYER + PAULING FORMS.
[TOSI1964] TOSI, MP; FUMI, FG.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 45-52 (1964).
IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2. GENERALIZED.
[Dick1958] Dick, BG; Overhauser, AW.
Phys. Rev., 112 (1), (1958).
Theory of the Dielectric Constants of Alkali Halide Crystals.
[Ewald1921] Ewald, PP.
ANNALEN DER PHYSIK, 369 (3), 253-287 (1921).
Die Berechnung optischer und elektrostatischer Gitterpotentiale.