Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance.
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DOI: 10.1021/acs.jctc.9b01167
Abstract: By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the underlying electronic structure in… read more here.
Keywords: large scale; theory; density; scale condensed ... See more keywords