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Title: Connection formulas for thermal density functional theory

Abstract

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Authors:
 [1];  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States). Department of Chemistry
  2. Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1390013
Alternate Identifier(s):
OSTI ID: 1254215
Report Number(s):
LLNL-JRNL-689924
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC52-07NA27344; FG02-97ER25308
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 20; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Pribram-Jones, A., and Burke, K.. Connection formulas for thermal density functional theory. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.93.205140.
Pribram-Jones, A., & Burke, K.. Connection formulas for thermal density functional theory. United States. doi:10.1103/PhysRevB.93.205140.
Pribram-Jones, A., and Burke, K.. Mon . "Connection formulas for thermal density functional theory". United States. doi:10.1103/PhysRevB.93.205140. https://www.osti.gov/servlets/purl/1390013.
@article{osti_1390013,
title = {Connection formulas for thermal density functional theory},
author = {Pribram-Jones, A. and Burke, K.},
abstractNote = {We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.},
doi = {10.1103/PhysRevB.93.205140},
journal = {Physical Review B},
number = 20,
volume = 93,
place = {United States},
year = {Mon May 23 00:00:00 EDT 2016},
month = {Mon May 23 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 2 works
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Works referenced in this record:

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965