Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, an...

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Veröffentlicht in:	Journal of chemical theory and computation Jg. 16; H. 6; S. 3757
Hauptverfasser:	Ko, Hsin-Yu, Jia, Junteng, Santra, Biswajit, Wu, Xifan, Car, Roberto, DiStasio, Jr, Robert A
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 09.06.2020
ISSN:	1549-9626, 1549-9626
Online-Zugang:	Weitere Angaben
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