Virial theorem and exact properties of density functionals for periodic systems

H. Mirhosseini; A. Cangi; T. Baldsiefen; A. Sanna; C. R. Proetto; E. K.U. Gross

doi:10.1103/PhysRevB.89.220102

Virial theorem and exact properties of density functionals for periodic systems

H. Mirhosseini^*, A. Cangi, T. Baldsiefen, A. Sanna, C. R. Proetto, E. K.U. Gross

^*Corresponding author for this work

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

1 Scopus citations

Abstract

In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.

Original language	English
Article number	220102
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	89
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.89.220102
State	Published - 5 Jun 2014
Externally published	Yes

Access to Document

10.1103/PhysRevB.89.220102

Cite this

@article{58be2fc7ee55474396542c1fe8100e90,

title = "Virial theorem and exact properties of density functionals for periodic systems",

abstract = "In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.",

author = "H. Mirhosseini and A. Cangi and T. Baldsiefen and A. Sanna and Proetto, {C. R.} and Gross, {E. K.U.}",

year = "2014",

month = jun,

day = "5",

doi = "10.1103/PhysRevB.89.220102",

language = "אנגלית",

volume = "89",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

number = "22",

}

TY - JOUR

T1 - Virial theorem and exact properties of density functionals for periodic systems

AU - Mirhosseini, H.

AU - Cangi, A.

AU - Baldsiefen, T.

AU - Sanna, A.

AU - Proetto, C. R.

AU - Gross, E. K.U.

PY - 2014/6/5

Y1 - 2014/6/5

N2 - In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.

AB - In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.

UR - http://www.scopus.com/inward/record.url?scp=84902142669&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.89.220102

DO - 10.1103/PhysRevB.89.220102

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:84902142669

SN - 1098-0121

VL - 89

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 22

M1 - 220102

ER -

Virial theorem and exact properties of density functionals for periodic systems

Abstract

Access to Document

Other files and links

Fingerprint

Cite this