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Exchange–correlation entropy from the generalized thermal adiabatic connection

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0196650· OSTI ID:2404880
 [1];  [2];  [3];  [3]
  1. University of California, Merced, CA (United States); University of California, Merced
  2. Stanford University, CA (United States)
  3. University of California, Merced, CA (United States)
+ Show Author Affiliations
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange–correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange–correlation entropy SXC using simulated interaction strength scaling. Here, this procedure uses a Hellmann–Feynman approach to express the exchange–correlation entropy in terms of a temperature- and interaction strength-dependent exchange–correlation potential energy. In addition, analysis of SXC as a function of interaction strength suggests new forms for approximations, and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.
Research Organization:
University of California, Merced, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0003866; NA0003984
OSTI ID:
2404880
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 160; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (9)

FIG. 1(p. 4)figure FIG. 1
FIG. 2(p. 5)figure FIG. 2
FIG. 3(p. 6)figure FIG. 3
FIG. 4(p. 6)figure FIG. 4
FIG. 5(p. 6)figure FIG. 5
FIG. 6(p. 7)figure FIG. 6
FIG. 7(p. 7)figure FIG. 7
FIG. 8(p. 7)figure FIG. 8
TABLE I(p. 7)table TABLE I

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Adiabatic-connection formalism
Density functional theory
Entropy
Exchange correlation functionals
High energy density physics