Exact Conditions in Finite-Temperature Density-Functional Theory

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APS March Meeting 2012

Volume 57, Number 1

Monday–Friday, February 27–March 2 2012; Boston, Massachusetts

Session P35: Focus Session: DFT V: Partitioning and Embedding Theories; Finite-Temperature

8:00 AM–11:00 AM, Wednesday, February 29, 2012
Room: 107B

Sponsoring Unit: DCP
Chair: Barry Dunietz, University of Michigan

Abstract ID: BAPS.2012.MAR.P35.8

Abstract: P35.00008 : Exact Conditions in Finite-Temperature Density-Functional Theory*

10:12 AM–10:24 AM

Preview Abstract Abstract

Authors:

S. Pittalis
(Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA)

C.R. Proetto
(Centro Atomico Bariloche and Instituto Balseiro, 8400 S. C. de Bariloche, Argentina)

A. Floris
(Department of Physics, King's College London, London, Strand WC2R 2LS, United Kingdom)

A. Sanna
(Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany)

C. Bersier
(Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany)

K. Burke
(Department of Chemistry, University of California, Irvine, CA 92697, USA)

E.K.U. Gross
(Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany)

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 [1]. We discuss consequences for functional construction. \\[4pt] [1] S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross, Phys. Rev. Lett, 107, 163001 (2011)

*This work was supported by the Deutsche Forschungsgemeinschaft. C.R.P. was supported by a Marie Curie IIF (Grant No. MIF1-CT-2006-040222). S.P. was support by DOE Grant No. DE-FG02-05ER46203. K.B. was supported by DOE Grant No. DE-FG02-08ER46496.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2012.MAR.P35.8

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Bulletin of the American Physical Society

APS March Meeting 2012

Volume 57, Number 1

Monday–Friday, February 27–March 2 2012; Boston, Massachusetts

Session P35: Focus Session: DFT V: Partitioning and Embedding Theories; Finite-Temperature

Abstract: P35.00008 : Exact Conditions in Finite-Temperature Density-Functional Theory*

Authors:

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