Almost exact exchange at almost no computational cost in electronic structure

Peter Elliott, Attila Cangi, Stefano Pittalis, E. K.U. Gross, Kieron Burke

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Potential-functional theory is an intriguing alternative to density-functional theory for solving electronic-structure problems. We derive and solve equations using interacting potential functionals. A semiclassical approximation to exchange in one dimension with hard-wall boundary conditions is found to be almost exact (compared to standard density-functional approximations). The variational stability of this approximation is tested, and its far greater accuracy relative to the local-density approximation demonstrated. Even a fully orbital-free potential-functional calculation yields little error relative to exact exchange, for more than one orbital.

Original languageAmerican English
Article number022513
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume92
Issue number2
DOIs
StatePublished - 27 Aug 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 American Physical Society.

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