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Applying an Explicit Temperature-dependent Generalized Gradient Approximation to Warm Dense Matter: Thermal PBE

Ramakrishna, K.; Lokamani, M.; Cangi, A.

Abstract

Using the methodology of Kozlowski et al. [arXiv 2308.03319 (2023)] to extend the temperature dependence of the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, we implement the thermal equivalent of the PBE functional (tPBE) in a plane wave code to study the equilibrium properties such as energies, pressures, and forces of warm dense matter using density functional theory and linear-response properties such as the electrical conductivity, dynamic structure factor using time-dependent density functional theory. In addition, we compare the effects with the thermal equivalent of LDA and the ground-state LDA and PBE functionals.

Keywords: Density functional theory; Matter under Extreme Conditions

  • Lecture (Conference)
    APS March Meeting 2024, 04.-08.03.2024, Minneapolis, USA

Permalink: https://www.hzdr.de/publications/Publ-38880