Analytic energy gradients for the exact exchange Kohn–Sham method

Analytic energy gradients with respect to nuclear coordinates for an exact exchange-only (EXX) Kohn–Sham method are presented. In the underlying EXX method, the exact exchange potential is obtained as the electrostatic potential of an exchange charge density, which is determined via the optimized ef...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-03, Vol.152 (11), p.114113-114113
Main Authors: Thierbach, Adrian, Görling, Andreas
Format: Article
Language:English
Subjects:
Approximation
Charge density
Charge exchange
Energy
Energy dissipation
Energy gradient
Mathematical analysis
Physics
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Summary:Analytic energy gradients with respect to nuclear coordinates for an exact exchange-only (EXX) Kohn–Sham method are presented. In the underlying EXX method, the exact exchange potential is obtained as the electrostatic potential of an exchange charge density, which is determined via the optimized effective potential method. Parts of the presented calculation of analytic EXX energy gradients can be reused for analytic energy gradients in self-consistent Kohn–Sham methods treating correlation via the adiabatic-connection fluctuation–dissipation theorem, e.g., methods relying on the random phase approximation. A version of the analytic EXX energy gradients that uses density-fitting is shown to be highly efficient. The accuracy of the analytic energy gradients is tested by comparison with numerically calculated gradients.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5142711