Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00141
Abstract: We present a systematic analysis of the accuracy of a series of SCANα functionals for water, with varying fractions (α) of exact exchange, which are constructed through the adiabatic connection formula. Our results indicate that… read more here.
Keywords: many body; water; scan functionals; adiabatic connection ... See more keywords
Self-Consistent Implementation of Kohn–Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00352
Abstract: Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange–correlation functionals. If the exact weak-interaction expansion from the second-order perturbation theory is included, a… read more here.
Keywords: adiabatic connection; interaction; strong interaction; self consistent ... See more keywords
Accurate total energies from the adiabatic-connection fluctuation-dissipation theorem
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DOI: 10.1103/physrevb.104.125126
Abstract: N. D. Woods, ∗ M. T. Entwistle, and R. W. Godby Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE, United Kingdom FU Berlin, Department of Mathematics and Computer Science, Arnimallee 12,… read more here.
Keywords: fluctuation dissipation; accurate total; energies adiabatic; connection fluctuation ... See more keywords