Electronic structure via potential functional approximations

Attila Cangi; Donghyung Lee; Peter Elliott; Kieron Burke; E. K.U. Gross

doi:10.1103/PhysRevLett.106.236404

Electronic structure via potential functional approximations

Attila Cangi^*, Donghyung Lee, Peter Elliott, Kieron Burke, E. K.U. Gross

^*Corresponding author for this work

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

43 Scopus citations

Abstract

The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.

Original language	English
Article number	236404
Journal	Physical Review Letters
Volume	106
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevLett.106.236404
State	Published - 10 Jun 2011
Externally published	Yes

Access to Document

10.1103/PhysRevLett.106.236404

Cite this

@article{ca675dc6df474b149f6487c630a84945,

title = "Electronic structure via potential functional approximations",

abstract = "The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.",

author = "Attila Cangi and Donghyung Lee and Peter Elliott and Kieron Burke and Gross, {E. K.U.}",

year = "2011",

month = jun,

day = "10",

doi = "10.1103/PhysRevLett.106.236404",

language = "אנגלית",

volume = "106",

journal = "Physical Review Letters",

issn = "0031-9007",

publisher = "American Physical Society",

number = "23",

}

TY - JOUR

T1 - Electronic structure via potential functional approximations

AU - Cangi, Attila

AU - Lee, Donghyung

AU - Elliott, Peter

AU - Burke, Kieron

AU - Gross, E. K.U.

PY - 2011/6/10

Y1 - 2011/6/10

N2 - The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.

AB - The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.

UR - http://www.scopus.com/inward/record.url?scp=79960651663&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.106.236404

DO - 10.1103/PhysRevLett.106.236404

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

AN - SCOPUS:79960651663

SN - 0031-9007

VL - 106

JO - Physical Review Letters

JF - Physical Review Letters

IS - 23

M1 - 236404

ER -

Electronic structure via potential functional approximations

Abstract

Access to Document

Other files and links

Fingerprint

Cite this