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Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blüm, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, J. K. Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores‐Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Guļāns, François Gygi, D. R. Hamann, P. J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, F. Jollet, Daniel R. Jones, Kresse Georg, Klaus Koepernik, Emine Küçükbenli, Y. O. Kvashnin, Inka L. M. Locht, S. Lübeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt Probert, Keith Refson, Manuel Richter, Gian‐Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, S. Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Véronique Van Speybroeck, J. M. Wills, Jonathan R. Yates, Guoxu Zhang, Stefaan Cottenier (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), DOI: 10.1126/science.aad3000.
Article186 days agoEfficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
Sudarshan Vijay, Martin Schlipf, Henrique Miranda, Ferenc Karsai, Merzuk Kaltak, Martijn Marsman, Kresse Georg (2025). Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation. arXiv (Cornell University), DOI: 10.48550/arxiv.2501.02435.
Preprint169 days agoSelf-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
Zoran Sukurma, Martin Schlipf, Kresse Georg (2025). Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction. arXiv (Cornell University), DOI: 10.48550/arxiv.2501.12765.
Preprint169 days agoBenchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
Zoran Sukurma, Martin Schlipf, Moritz Humer, Amir Taheridehkordi, Kresse Georg (2023). Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules. Journal of Chemical Theory and Computation, 19(15), pp. 4921-4934, DOI: 10.1021/acs.jctc.3c00322.
Article169 days agoPhaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grüneis, Kresse Georg (2023). Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids. The Journal of Chemical Physics, 159(4), DOI: 10.1063/5.0156657.
Article169 days ago