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physics.comp-ph2025
Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
Stephen Jon Quiton, Juan D. F. Pottecher, Xin Xing +2
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and…
physics.comp-ph2020★ 36 cited
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
Weile Jia, Han Wang, Mohan Chen +5
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD application…
physics.comp-ph2014
Compressed representation of Kohn-Sham orbitals via selected columns of the density matrix
Anil Damle, Lin Lin, Lexing Ying
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, l…