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Entropic Density Functional Theory

Authors: Ahmad Yousefi; Ariel Caticha;

Entropic Density Functional Theory

Abstract

A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is extended from the classical to the quantum domain. This process introduces a family of trial density operators that are parameterized by the particle density. The optimal density operator is that which maximizes the quantum entropy relative to the exact canonical density operator. This approach reproduces the variational principle of DFT and allows a simple proof of the Hohenberg–Kohn theorem at finite temperature. Finally, as an illustration, we discuss the Kohn–Sham approximation scheme at finite temperature.

Keywords

Hohenberg–Kohn theorem, Statistical Mechanics (cond-mat.stat-mech), Science, Physics, QC1-999, Q, method of maximum entropy, FOS: Physical sciences, Astrophysics, Article, entropic inference, QB460-466, inhomogeneous fluids, density functional theory, Condensed Matter - Statistical Mechanics

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    popularity
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    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Top 10%
Average
Average
Green
gold