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/content/aip/journal/jcp/141/11/10.1063/1.4896057
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/content/aip/journal/jcp/141/11/10.1063/1.4896057
2014-09-19
2016-09-27

Abstract

A persistent challenge in density functional theory is the construction of a nonempirical correlation functional that is compatible with the exact exchange energy. To solve this problem, we develop a correlation factor approach in which an exchange hole model, yielding the exact exchange energy, is multiplied by a correlation factor that turns the exchange hole into an exchange-correlation hole. This results in an accurate correlation energy functional that is determined solely through physical constraints. Subject to the properties of the employed exchange hole model, the proposed correlation factor model to the exchange-correlation energy becomes exact in the high-density limit. In this limit, the exchange-correlation energy is dominated by exchange.

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