Exact conditions in finite-temperature density-functional theory

S. Pittalis; C. R. Proetto; A. Floris; A. Sanna; C. Bersier; K. Burke; E. K.U. Gross

doi:https://doi.org/10.1103/PhysRevLett.107.163001

Exact conditions in finite-temperature density-functional theory

S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, E. K.U. Gross

Research output: Contribution to journal › Article › peer-review

Abstract

Density-functional theory (DFT) for electrons at finite temperature is increasingly important in condensed matter and chemistry. The exact conditions that have proven crucial in constraining and constructing accurate approximations for ground-state DFT are generalized to finite temperature, including the adiabatic connection formula. We discuss consequences for functional construction.

Original language	English
Article number	163001
Journal	Physical Review Letters
Volume	107
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevLett.107.163001
State	Published - 12 Oct 2011
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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https://doi.org/10.1103/PhysRevLett.107.163001

Cite this

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title = "Exact conditions in finite-temperature density-functional theory",

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AU - Proetto, C. R.

AU - Floris, A.

AU - Sanna, A.

AU - Bersier, C.

AU - Burke, K.

AU - Gross, E. K.U.

PY - 2011/10/12

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AB - Density-functional theory (DFT) for electrons at finite temperature is increasingly important in condensed matter and chemistry. The exact conditions that have proven crucial in constraining and constructing accurate approximations for ground-state DFT are generalized to finite temperature, including the adiabatic connection formula. We discuss consequences for functional construction.

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VL - 107

JO - Physical Review Letters

JF - Physical Review Letters

IS - 16

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Exact conditions in finite-temperature density-functional theory

Abstract

All Science Journal Classification (ASJC) codes

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