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Functional constructions with specified functional...
Journal article

Functional constructions with specified functional derivatives

Abstract

A bifunctional construction depending on a specified density–potential pair and an approximate guiding electron density functional is presented. The proposed bifunctional construction properly transforms under homogeneous coordinate scaling and yields the specified functional derivative, which determines the electron density. Whereas the method is general and applicable to all functional types, it will prove especially helpful in the context of orbital-free density functional theory, where most existing approximate density functionals predict inaccurate potentials.

Authors

Finzel K; Ayers PW

Journal

Theoretical Chemistry Accounts, Vol. 135, No. 12,

Publisher

Springer Nature

Publication Date

December 1, 2016

DOI

10.1007/s00214-016-2013-7

ISSN

1432-881X

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