TY - JOUR
T1 - Exchange-correlation effect in the charge response of a warm dense electron gas
AU - Hou, Peng Cheng
AU - Wang, Bao Zong
AU - Haule, Kristjan
AU - Deng, Youjin
AU - Chen, Kun
N1 - Funding Information:
Acknowledgments. P.-C.H., B.-Z.W., and Y.D. were supported by the National Natural Science Foundation of China (under Grant No. 11625522), the Innovation Program for Quantum Science and Technology (under Grant No. 2021ZD0301900), and the National Key R&D Program of China (under Grant No. 2018YFA0306501). K.C. and K.H. were supported by the Simons Collaboration on the Many Electron Problem, and K.H. was supported by NSF DMR-1709229. The Flatiron Institute is a division of the Simons Foundation.
Publisher Copyright:
© 2022 American Physical Society.
PY - 2022/8/15
Y1 - 2022/8/15
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevB.106.L081126
DO - 10.1103/PhysRevB.106.L081126
M3 - Article
AN - SCOPUS:85138151672
SN - 0163-1829
VL - 106
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
IS - 8
M1 - L081126
ER -