Entropic Density Functional Theory

Entropy (Basel). 2023 Dec 21;26(1):10. doi: 10.3390/e26010010.

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; density functional theory; entropic inference; inhomogeneous fluids; method of maximum entropy.

Grants and funding

This research received no external funding.