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Golze2019
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Scheiber2018
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Wilhelm2018
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Lehtola2018
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Barca2018
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Schuett2018
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Holmberg2018
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Brehm2018
Brehm, Martin; Thomas, Martin. An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. Journal of Chemical Information and Modeling, 58 (10), (2018).
Wang2018
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Blase2018
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Gui2018
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Golze2017
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Grimme2017
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Holmberg2017
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Stoychev2017
Stoychev, Georgi L.; Auer, Alexander A.; Neese, Frank. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13 (2), 554-562 (2017).
Futera2017
Futera, Zdenek; Blumberger, Jochen. Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach. Journal Physical Chemistry C, 121 (36), 19677-19689 (2017).
Papior2017
Papior, N; Lorente, N; Frederiksen, T; Garcia, A; Brandbyge, M. Improvements on non-equilibrium and transport Green function techniques. COMPUTER PHYSICS COMMUNICATIONS, 212, 8-24 (2017).
Yin2017
Yin, Wen-Jin; Krack, Matthias; Li, Xibo; Chen, Li-Zhen; Liu, Li-Min. Periodic continuum solvation model integrated with first-principles calculations for solid surfaces. Prog. Nat. Sci., 27 (2), 283-288 (2017).
Goerigk2017
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Jacquemin2017
Jacquemin, D; Duchemin, I; Blase, X. Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD. The Journal of Physical Chemistry Letters, 8, 1524-1529 (2017).
Andermatt2016
Andermatt, S; Cha, J; Schiffmann, F; VandeVondele, J. Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (7), 3214-3227 (2016).
Rybkin2016
Rybkin, VV; VandeVondele, J. Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (5), 2214-2223 (2016).
Kapil2016
Kapil, V; VandeVondele, J; Ceriotti, M. 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. JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016).
Wilhelm2016
Wilhelm, J; Del Ben, M; Hutter, J. GW in the Gaussian and plane waves scheme with application to linear acenes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3623-3635 (2016).
Wilhelm2016b
Wilhelm, J; Seewald, P; Del Ben, M; Hutter, J. Large-Scale Cubic-Scaling Random Phase Approximation Correlation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5851-5859 (2016).
BaniHashemian2016
Bani-Hashemian, MH; Bruck, S; Luisier, M; VandeVondele, J. A generalized Poisson solver for first-principles device simulations. JOURNAL OF CHEMICAL PHYSICS, 144 (4), 044113 (2016).
Zhu2016
Zhu, L; Amsler, M; Fuhrer, T; Schaefer, B; Faraji, S; Rostami, S; Ghasemi, SA; Sadeghi, A; Grauzinyte, M; Wolverton, C; Goedecker, S. A fingerprint based metric for measuring similarities of crystalline structures. JOURNAL OF CHEMICAL PHYSICS, 144 (3), 034203 (2016).
Grimme2016
Grimme, S; Bannwarth, C. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB). The Journal of Chemical Physics, 145, 054103 (2016).
Schuett2016
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016).
Brieuc2016
Brieuc, F; Dammak, H; Hayoun, M. Quantum thermal Bath for Path Integral Molecular Dynamics Simulation. Journal of Chemical Theory and Computation, 12, (2016).
Heinecke2016
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
DelBen2015b
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Schiffmann2015
Schiffmann, F; VandeVondele, J. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations. JOURNAL OF CHEMICAL PHYSICS, 142 (24), 244117 (2015).
Golze2015
Golze, D; Hutter, J; Iannuzzi, M. Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates. Physical Chemistry Chemical Physics, 17 (22), 14307-14316 (2015).
DelBen2015
Del Ben, M; Schuett, O; Wentz, T; Messmer, P; Hutter, J; VandeVondele, J. Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution. COMPUTER PHYSICS COMMUNICATIONS, 187, 120-129 (2015).
Mavros2015
Mavros, MG; Van Voorhis, T. Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer. The Journal of Chemical Physics, 143 (23), (2015).
VanVoorhis2015
VanVoorhis, T; Welborn, M; Chen, J; Wang, L. Why many semiempirical molecular orbital fail for liquid water and how to fix them. Journal of Computational Chemistry, 36 (12), (2015).
Thomas2015
Thomas, Martin; Brehm, Martin; Kirchner, Barbara. Voronoi dipole moments for the simulation of bulk phase vibrational spectra. Physical Chemistry Chemical Physics, 17 (5), (2015).
Bruneval2015
Bruneval, F; Hamed, SM; Neaton, JB. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules. The Journal of chemical physics, 142, 244101 (2015).
Sander2015
Sander, T; Maggio, E; Kresse, G. Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization. Physical Review B, 92, (2015).
vanSetten2015
van Setten, MJ; Caruso, F; Sharifzadeh, S; Ren, X; Scheffler, M; Liu, F; Lischner, J; Lin, L; Deslippe, JR; Louie, SG; Yang, C; Weigend, F; Neaton, JB; Evers, F; Rinke, P. GW100: Benchmarking G0W0 for Molecular Systems. Journal of chemical theory and computation, 11, 5665-5687 (2015).
Xiao2014
Xiao, P, Wu, Q, Henkelman, G. Basin constrained k-dimer method for saddle point finding. JOURNAL OF CHEMICAL PHYSICS, 141 (16), 164111 (2014).
Luber2014
Luber, S; Iannuzzi, M; Hutter, J. Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094503 (2014).
Merlot2014
Merlot, P; Izsak, R; Borgo, A; Kjaergaard, T; Helgaker, T; Reine, S. Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094104 (2014).
Borstnik2014
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. Sparse matrix multiplication: The distributed block-compressed sparse row library. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Walewski2014
Walewski, L; Forbert, H; Marx, D. Reactive path integral quantum simulations of molecules solvated in superfluid helium. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 884-899 (2014).
Rubensson2014
Rubensson, E.; Niklasson, A.. Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics. SIAM Journal on Scientific Computing, 36 (2), B147-B170 (2014).
Ceriotti2014
Ceriotti, M; More, J; Manolopoulos, DE. i-PI: A Python interface for ab initio path integral molecular dynamics simulations. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014).
Schonherr2014
Schonherr, M; Slater, B; Hutter, J; VandeVondele, J. Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY B, 118 (2), 590-596 (2014).
Hutter2014
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. CP2K: atomistic simulations of condensed matter systems. WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
QUIP2014
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Bruck, S; Calderara, M; Bani-Hashemian, MH; VandeVondele, J; Luisier, M. Towards ab-initio simulations of nanowire field-effect transistors. 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE), (2014).
Marek2014
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H; Lederer, H. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of Physics: Condensed Matter, 26 (21), (2014).
Golze2013
Golze, D; Iannuzzi, M; Nguyen, M-T; Passerone, D; Hutter, J. Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9 (11), 5086-5097 (2013).
Bates2013
Bates, JE. Communication: Random phase approximation renormalized many-body perturbation theory. JOURNAL OF CHEMICAL PHYSICS, 139 (17), 171103 (2013).
Khaliullin2013
Khaliullin, RZ; VandeVondele, J; Hutter, J. Efficient Linear-Scaling Density Functional Theory for Molecular Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4421-4427 (2013).
Lin2013
Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion. JOURNAL OF PHYSICS-CONDENSED MATTER, 25 (29), 295501 (2013).
DelBen2013
Del Ben, M; Hutter, J; VandeVondele, J. Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).
Tran2013
Tran, F; Hutter, J. Nonlocal van der Waals functionals: The case of rare-gas dimers and solids. JOURNAL OF CHEMICAL PHYSICS, 138 (20), 204103 (2013).
Sabatini2013
Sabatini, R; Gorni, T; de Gironcoli, S. Nonlocal van der Waals density functional made simple and efficient. Phys. Rev. B, 87 (4), 041108(R) (2013).
Grimme2013
Grimme, S. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. The Journal of Chemical Physics, 138, 244104 (2013).
Ren2013
Ren,Xinguo; Rinke,Patrick; Scuseria,Gustavo; Scheffler,Matthias. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks. PHYSICAL REVIEW B, 88 (3), 035120 (2013).
KniziaGerald2013
Knizia Gerald. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation, 9, 4834-4843 (2013).
Hueser2013
Hueser, F; Olsen, T; Thygesen, KS. Quasiparticle GW calculations for solids, molecules, and two-dimensional materials. Physical Review B, 87, (2013).
DelBen2012
Del Ben, M; Hutter, J; VandeVondele, J. Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
Marques2012
Marques, MAL; Oliveira, MJT; Burnus, T. LIBXC: A library of exchange and correlation functionals for density functional theory. COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).
VandeVondele2012
VandeVondele, J; Borstnik, U; Hutter, J. Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (10), 3565-3573 (2012).
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Devynck, F; Iannuzzi, M; Krack, M. Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations. Phys. Rev. B, 85 (18), (2012).
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Ceriotti2012
Ceriotti, M; Manolopoulos, D. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei. PHYSICAL REVIEW LETTERS, 109 (10), 100604 (2012).
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Wellendorff, J; Lundgaard, K; Mogelhoj, A; Petzold, V; Landis, D; Norskov, J; Bligaard, T; Jacobsen, K. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. PHYSICAL REVIEW B, 85 (23), 235149 (2012).
Bernstein2012
Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor. QM/MM simulation of liquid water with an adaptive quantum region. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012).
Kruse2012
Kruse,Holger; Grimme,Stefan. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. The Journal of Chemical Physics, 136 (15), 154101 (2012).
Jones2011
Jones, Andrew; Leimkuhler, Ben. Adaptive stochastic methods for sampling driven molecular systems. JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011).
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Grimme, S; Ehrlich, S; Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
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Behler, J. Atom-centered symmetry functions for constructing high-dimensional neural network potentials. JOURNAL OF CHEMICAL PHYSICS, 134 (7), (2011).
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Huang, C; Pavone, M; Carter, EA. Quantum mechanical embedding theory based on a unique embedding potential. Journal of Chemical Physics, 134, 154110 (2011).
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Migliore, A. Full-electron calculation of effective electronic couplings and. The Journal of Chemical Physics, 131 (11), (2009).
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Chang, DT; Schenter, GK; Garrett, BC. Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters. JOURNAL OF CHEMICAL PHYSICS, 128 (16), 164111 (2008).
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Barducci, A; Bussi, G; Parrinello, M. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method. PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008).
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Stewart, JJP. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements. JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007).
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Khaliullin, RZ; Bell, AT; Head-Gordon, M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. Journal of Chemical Physics, 128 (18), 184112 (2008).
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VandeVondele, J; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
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Genovese, L; Deutsch, T; Goedecker, S. Efficient and accurate three-dimensional Poisson solver for surface problems. JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
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Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT. Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state. JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007).
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Kondov, Ivan; Cizek, Martin; Benesch, Claudia; Wang, Haobin; Thoss, Michael. Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: First-principles description and application to coumarin 343-TiO2. Journal of Physical Chemistry C, 111 (32), 11970-11981 (2007).
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West, D; Estreicher, S. K.. First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si. PHYSICAL REVIEW LETTERS, 96 (11), 115504 (2006).
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Lu, WC; Wang, CZ; Schmidt, MW; Bytautas, L; Ho, KM; Ruedenberg, K. Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. JOURNAL OF CHEMICAL PHYSICS, 120 (6), 2629-2637 (2004).
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