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Annual Review of Physical Chemistry

Volume 66, 2015

DFT: A Theory Full of Holes?

Abstract

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Keyword(s): approximations, density functional theory, electronic structure, nonempiricism, semiclassics, warm dense matter
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2015-04-01
2025-02-09
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DFT: A Theory Full of Holes?
Annual Review of Physical Chemistry 66, 283 (2015); https://doi.org/10.1146/annurev-physchem-040214-121420
/content/journals/10.1146/annurev-physchem-040214-121420
/content/journals/10.1146/annurev-physchem-040214-121420
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