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Oct 3, 2019 · This method solves the electronic Schrödinger equation via a many-body expansion and asymptotically produces the exact electronic energy and ...
Mar 25, 2022 · Exchange energy arises from the antisymmetricity of the wavefunction, which means that when you exchange the coordinates of two electrons, the ...
Feb 1, 2021 · When the fraction of exact exchange is varied, the calculated proton coupled reduction potentials will change. Studying the reaction mechanisms ...
Abstract. In this chapter we consider time-dependent density functional methods that are based on exact exchange (EXX) functionals, i.e., EXX potentials and EXX ...
Exact exchange¶ · Plane-wave mode implementation: . Handles k-points, exploits symmetries and calculates forces. · Finite-difference mode implementation: hybrid ...
Oct 21, 2022 · The poor double-hybrid performance with low amounts of exact exchange is a result of double counting of strong correlation, as the low amount of ...
Exact exchange-only calculations are found to lead to densities and energies ... exact exchange contribution to the discontinuity of the exchange-correlation ...
Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange ...