Gradient corrections to the exchange-correlation free energy

Travis Sjostrom and Jérôme Daligault
Phys. Rev. B 90, 155109 – Published 7 October 2014

Abstract

We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. While the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures above 10 000 K.

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  • Received 6 August 2014
  • Revised 22 September 2014

DOI:https://doi.org/10.1103/PhysRevB.90.155109

©2014 American Physical Society

Authors & Affiliations

Travis Sjostrom and Jérôme Daligault

  • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

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Issue

Vol. 90, Iss. 15 — 15 October 2014

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