| [Belleflamme2023] |
Belleflamme, Fabian; Hehn, Anna; Iannuzzi, Marcella; Hutter, Juerg. The Journal of Chemical Physics, 158, 054111 (2023). A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory. |
| [Musaelian2023] |
Musaelian, A; Batzner, S; Johansson, A; Sun, L; Owen, CJ; Kornbluth, M; Kozinsky, B. Nature Communications, 14, 579 (2023). Learning local equivariant representations for large-scale atomistic dynamice. |
| [Batzner2022] |
Batzner, S; Musaelian, A; Sun, L; Geiger, M; Mailoa, JP; Kornbluth, M; Molinari, N; Smidt, TE; Kozinsky, B. Nature Communications, 13, 2453 (2022). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. |
| [Ditler2022] |
Ditler, Edward; Zimmermann, Tomas; Kumar, Chandan; Luber, Sandra. The Journal of Chemical Theory and Computation, 18, 2448-2461 (2022). Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism. |
| [Mattiat2022] |
Mattiat, Johann; Luber, Sandra. The Journal of Chemical Theory and Computation, 18, 5513-5526 (2022). Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory. |
| [Clabaut2021] |
Clabaut, P. , None, (2021). Ph.D. Solvation and adsorptions at the solid/water interface : Developments and applications. |
| [Bussy2021] |
Bussy, Augustin; Hutter, Juerg. Phys. Chem. Chem. Phys., 23 (8), 4736-4746 (2021). Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems. |
| [Bussy2021b] |
Bussy, Augustin; Hutter, Juerg. J. Chem. Phys., 155 (3), (2021). First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states. |
| [Brehm2021] |
Brehm, Martin; Thomas, Martin. Molecules, 26 (7), (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. |
| [Ditler2021] |
Ditler, Edward; Kumar, Chandan; Luber, Sandra. The Journal of Chemical Physics, 154, 104121 (2021). Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach. |
| [Rengaraj2020] |
Rengaraj, V; Lass, M; Plessl, C; Kuhne, TD. COMPUTATION, 8 (2), 39 (2020). Accurate Sampling with Noisy Forces from Approximate Computing. |
| [Schran2020] |
Schran, C; Behler, J; Marx, D. Journal of Chemical Theory and Computation, 16 (1), (2020). Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground. |
| [Schran2020b] |
Schran, C; Brezina, K; Marsalek, O. JOURNAL OF CHEMICAL PHYSICS, 153 (10), (2020). Committee neural network potentials control generalization errors and enable active learning. |
| [Clabaut2020] |
Clabaut, P; Fleurat-Lessard, P; Michel, C; Steinmann, SN. Journal of Chemical Theory and Computation, None, (2020). Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces. |
| [Kuehne2020] |
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. The Journal of Chemical Physics, 152 (19), (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. |
| [Brehm2020] |
Brehm, Martin; Thomas, Martin; Gehrke, Sascha; Kirchner, Barbara. The Journal of Chemical Physics, 152 (16), (2020). TRAVIS - A free analyzer for trajectories from molecular simulation. |
| [Staub2019] |
Staub, R; Iannuzzi, M; Khaliullin, RZ; Steinmann, SN. Journal of Chemical Theory and Computation, 15, (2019). Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions. |
| [Mattiat2019] |
Mattiat, Johann; Luber, Sandra. The Journal of Chemical Physics, 151, 234110 (2019). Vibrational (resonance) Raman optical activity with real time time dependent density functional theory. |
| [Richters2018] |
Richters, D; Lass, M; Walther, A; Plessl, C; Kuehne, T D. Communications in Computational Physics, 25 (2), 564-585 (2018). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. |
| [Scheiber2018] |
Scheiber, H; Shi, Y; Khaliullin, RZ. The Journal of Chemical Physics, 148, 231103 (2018). Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems. |
| [Wilhelm2018] |
Wilhelm, J; Golze, D; Talirz, L; Hutter, J; Pignedoli, CA. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 306-312 (2018). Toward GW calculations on thousands of atoms. |
| [Lehtola2018] |
Lehtola, S; Steigemann, C; Oliveira, MJT; Marques, MAL. SoftwareX, 7, 1-5 (2018). Recent developments in libxc - A comprehensive library of functionals for density functional theory. |
| [Barca2018] |
Barca, GMJ; Gilbert, ATB; Gill, PMW. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1501-1509 (2018). Simple models for difficult electronic excitations. |
| [Schuett2018] |
Schuett, O; VandeVondele, J. Journal of Chemical Theory and Computation, 14, (2018). Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation. |
| [Holmberg2018] |
Holmberg, Nico; Laasonen, Kari. The Journal of Chemical Physics, 149 (10), 104702 (2018). Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction. |
| [Togo2018] |
Togo, Atsushi; Tanaka, Isao. arXiv, 1808.01590 (2018). Spglib : a software library for crystal symmetry search. |
| [Lass2018] |
Lass, M; Mohr, S; Wiebeler, H; Kuehne, TD; Plessl, C. Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference, (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices. |
| [Brehm2018] |
Brehm, Martin; Thomas, Martin. Journal of Chemical Information and Modeling, 58 (10), (2018). An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. |
| [Golze2017b] |
Golze, D; Iannuzzi, M; Hutter, J. Journal of Chemical Theory and Computation, 13 (5), 2202-2214 (2017). Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations. |
| [Wilhelm2017] |
Wilhelm, J; Hutter, J. PHYSICAL REVIEW B, 95, 235123 (2017). Periodic GW calculations in the Gaussian and plane-waves scheme. |
| [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. |
| [Grimme2017] |
Grimme, S; Bannwarth, C; Shushkov, P. Journal of Chemical Theory and Computation, 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). |
| [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. |
| [Stoychev2017] |
Stoychev, Georgi L.; Auer, Alexander A.; Neese, Frank. Journal of Chemical Theory and Computation, 13 (2), 554-562 (2017). Automatic Generation of Auxiliary Basis Sets. |
| [Futera2017] |
Futera, Zdenek; Blumberger, Jochen. Journal Physical Chemistry C, 121 (36), 19677-19689 (2017). Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach. |
| [Papior2017] |
Papior, N; Lorente, N; Frederiksen, T; Garcia, A; Brandbyge, M. COMPUTER PHYSICS COMMUNICATIONS, 212, 8-24 (2017). Improvements on non-equilibrium and transport Green function techniques. |
| [Yin2017] |
Yin, Wen-Jin; Krack, Matthias; Li, Xibo; Chen, Li-Zhen; Liu, Li-Min. Prog. Nat. Sci., 27 (2), 283-288 (2017). Periodic continuum solvation model integrated with first-principles calculations for solid surfaces. |
| [Goerigk2017] |
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; Najibi, Asim; Grimme, Stefan. , 19 (48), (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. |
| [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. |
| [Wilhelm2016] |
Wilhelm, J; Del Ben, M; Hutter, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3623-3635 (2016). GW in the Gaussian and plane waves scheme with application to linear acenes. |
| [Wilhelm2016b] |
Wilhelm, J; Seewald, P; Del Ben, M; Hutter, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5851-5859 (2016). Large-Scale Cubic-Scaling Random Phase Approximation Correlation. |
| [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. |
| [Grimme2016] |
Grimme, S; Bannwarth, C. The Journal of Chemical Physics, 145, 054103 (2016). Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB). |
| [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. |
| [Brieuc2016] |
Brieuc, F; Dammak, H; Hayoun, M. Journal of Chemical Theory and Computation, 12, (2016). Quantum thermal Bath for Path Integral Molecular Dynamics Simulation. |
| [Heinecke2016] |
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. |
| [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. |
| [VanVoorhis2015] |
VanVoorhis, T; Welborn, M; Chen, J; Wang, L. Journal of Computational Chemistry, 36 (12), (2015). Why many semiempirical molecular orbital fail for liquid water and how to fix them. |
| [Thomas2015] |
Thomas, Martin; Brehm, Martin; Kirchner, Barbara. Physical Chemistry Chemical Physics, 17 (5), (2015). Voronoi dipole moments for the simulation of bulk phase vibrational spectra. |
| [Xiao2014] |
Xiao, P, Wu, Q, Henkelman, G. JOURNAL OF CHEMICAL PHYSICS, 141 (16), 164111 (2014). Basin constrained k-dimer method for saddle point finding. |
| [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. WIREs Comput Mol Sci., 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. |
| [Grimme2013] |
Grimme, S. The Journal of Chemical Physics, 138, 244104 (2013). A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. |
| [Ren2013] |
Ren,Xinguo; Rinke,Patrick; Scuseria,Gustavo; Scheffler,Matthias. PHYSICAL REVIEW B, 88 (3), 035120 (2013). Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks. |
| [KniziaGerald2013] |
Knizia Gerald. Journal of Chemical Theory and Computation, 9, 4834-4843 (2013). Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. |
| [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. |
| [Kruse2012] |
Kruse,Holger; Grimme,Stefan. The Journal of Chemical Physics, 136 (15), 154101 (2012). A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. |
| [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. |
| [Behler2011] |
Behler, J. JOURNAL OF CHEMICAL PHYSICS, 134 (7), (2011). Atom-centered symmetry functions for constructing high-dimensional neural network potentials. |
| [Huang2011] |
Huang, C; Pavone, M; Carter, EA. Journal of Chemical Physics, 134, 154110 (2011). Quantum mechanical embedding theory based on a unique embedding potential. |
| [Ren2011] |
Ren,Xinguo; Tkatchenko,Aleksandre; Rinke,Patrick; Scheffler,Matthias. PHYSICAL REVIEW LETTERS, 106 (15), 153003 (2011). Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. |
| [Limpanuparb2011] |
Limpanuparb, Taweetham; Gill, Peter M. W.. Journal of Chemical Theory and Computation, 7 (8), (2011). Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator. |
| [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. |
| [Rycroft2009] |
Rycroft, Chris H. Chaos: An Interdisciplinary Journal of Nonlinear Science, 19 (4), (2009). VORO++: A three-dimensional Voronoi cell library in C++. |
| [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. |
| [Behler2007] |
Behler, J; Parrinello, M. PHYSICAL REVIEW LETTERS, 98 (14), 146401 (2007). Generalized neural-network representation of high-dimensional potential-energy surfaces. |
| [Kondov2007] |
Kondov, Ivan; Cizek, Martin; Benesch, Claudia; Wang, Haobin; Thoss, Michael. Journal of Physical Chemistry C, 111 (32), 11970-11981 (2007). Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: First-principles description and application to coumarin 343-TiO2. |
| [HeatonBurgess2007] |
Heaton-Burgess, T.; Bulat, FA; Yang, WT. PHYSICAL REVIEW LETTERS, 98 (25), 256401 (2007). Optimized effective potentials in finite basis sets. |
| [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. |
| [Rocha2006b] |
Rocha, AR; Garcia-Suarez, VM; Bailey, S; Lambert, C; Ferrer, J; Sanvito, S. PHYSICAL REVIEW B, 73, 085414 (2006). Spin and molecular electronics in atomically generated orbital landscapes. |
| [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. |
| [Martin2003] |
Martin,Richard L.. The Journal of Chemical Physics, 118 (11), 4775-4777 (2003). Natural transition orbitals. |
| [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. |
| [Rogers2002] |
Rogers, Christopher L.; Rappe, Andrew M.. PHYSICAL REVIEW B, 65, 224117 (2002). Geometric formulation of quantum stress fields. |
| [Rogers2002b] |
Rogers, Christopher L.; Rappe, Andrew M.. PHYSICAL REVIEW B, 65, 224117 (2002). Geometric formulation of quantum stress fields. |
| [Rogers2002c] |
Rogers, Christopher L.; Rappe, Andrew M.. PHYSICAL REVIEW B, 65, 224117 (2002). Geometric formulation of quantum stress fields. |
| [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. |
| [YShigeta2001] |
Y. Shigeta; A. M. Ferreira; V. G. Zakrzewski; J. V. Ortiz. International Journal of Quantum Chemistry, 85 (4-5), (2001). Electron propagator calculations with Kohn–Sham reference states. |
| [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. |
| [Cohen2000] |
Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard. The Journal of Chemical Physics, 113, 2990 (2000). Total energy density as an interpretative tool. |
| [Cohen2000b] |
Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard. The Journal of Chemical Physics, 113, 2990 (2000). Total energy density as an interpretative tool. |
| [Cohen2000c] |
Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard. The Journal of Chemical Physics, 113, 2990 (2000). Total energy density as an interpretative tool. |
| [Filippetti2000] |
Filippetti, Alessio; Fiorentini, Vincenzo. PHYSICAL REVIEW B, 61, 8433 (2000). Theory and applications of the stress density. |
| [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. |
| [Becke1988b] |
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. |