Connection formulas for thermal density functional theory

Pribram-Jones, A.; Burke, K.

doi:10.1103/PhysRevB.93.205140

Title: Connection formulas for thermal density functional theory

Journal Article · Mon May 23 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.205140· OSTI ID:1390013

Pribram-Jones, A. ^[1]; Burke, K. ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States). Department of Chemistry
Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy

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.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344; FG02-97ER25308

OSTI ID:: 1390013

Alternate ID(s):: OSTI ID: 1254215

Report Number(s):: LLNL-JRNL-689924; PRBMDO

Journal Information:: Physical Review B, Vol. 93, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory Querne, Mateus B. P.; Vieira, Daniel Brazilian Journal of Physics, Vol. 49, Issue 5 https://doi.org/10.1007/s13538-019-00691-4	journal	July 2019

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