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most citedReaching for the performance limit of hybrid density functional theory for molecular chemistry

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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…