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Exchange-correlation effect in the charge response of a warm dense electron gas

Peng-Cheng Hou1, Bao-Zong Wang1, Kristjan Haule4, Youjin Deng1,2,3, and Kun Chen5,*,†

  • 1Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026, China
  • 2Hefei National Laboratory, University of Science and Technology of China, Hefei 230088, China
  • 3MinJiang Collaborative Center for Theoretical Physics, College of Physics and Electronic Information Engineering, Minjiang University, Fuzhou 350108, China
  • 4Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854-8019, USA
  • 5Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA

  • *kunchen@flatironinstitute.org
  • †The Flatiron Institute is a division of the Simons Foundation.

Phys. Rev. B 106, L081126 – Published 30 August, 2022

DOI: https://doi.org/10.1103/PhysRevB.106.L081126

Abstract

The study of warm dense matter, widely existing in nature and laboratories, is challenging due to the interplay of quantum and classical fluctuations. We develop a variational diagrammatic Monte Carlo method and determine the exchange-correlation kernel KXC(q;T) of a warm dense electron gas for a broad range of temperature T and momentum q. We observe several interesting physics, including the T-dependent evolution of the hump structure and the large-q tail and the emergence of a scaling relation. Particularly, by deriving an analytical form for q→∞, we obtain large-q tails of KXC with high precision. It is shown that the KXC data can be reliably transformed into real space, which can be directly used in density-functional-theory calculations of real warm dense matter.

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