Papers matching “Kohn-Sham density functional theory” 11
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A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix2025 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Liwei Zhang, Patrizia Mazzeo, Michele Nottoli, Edoardo Cignoni, Lorenzo Cupellini, Benjamin Stamm
1citations -
Benchmarking Orbital-Free Density-Potential Functional Theory of Electrified Metal-Solution Interfaces2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
chenkun li, X. Wang, Michael Hermann Eikerling, Jun Zh. Huang
1citations -
The DIRAC code for relativistic molecular calculations2020 LillOA (Université de Lille (University Of Lille)) article Physics and Astronomy Advanced Chemical Physics Studies Open access
Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher, I. Agustín Aucar, +20 more
83citations -
Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators2020 IMA Journal of Numerical Analysis article Physics and Astronomy Advanced Chemical Physics Studies Open access
Éric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralı́k
7citations -
Polycyclic Aromatic Hydrocarbons (PAHs) in Interstellar Ices: A Computational Study into How the Ice Matrix Influences the Ionic State of PAH Photoproducts2022 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Stephanie ten Brinck, Celine Nieuwland, Richard M. P. Veenboer, H. Linnartz, F. Matthias Bickelhaupt, Célia Fonseca Guerra
17citations
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