Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Ireneusz Grabowski; So Hirata; Stanislav Ivanov; Rodney J. Bartlett

doi:10.1063/1.1445117

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Ireneusz Grabowski, So Hirata, Stanislav Ivanov, Rodney J. Bartlett

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

Abstract

An ab initio correlation density functional theory (DFT) calculation employing optimized effective potential many-body perturbation theory (OEP-MBPT) was performed. Self-consistent OEP-MBPT calculations were performed to achieve self-consistency between the exchange-correlation potential and orbitals. The correlation energies, total energies and the highest occupied orbital energies calculated by the OEP-MBPT were found to be accurate.

Original language	English (US)
Pages (from-to)	4415-4425
Number of pages	11
Journal	Journal of Chemical Physics
Volume	116
Issue number	11
DOIs	https://doi.org/10.1063/1.1445117
State	Published - Mar 15 2002
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Online availability

10.1063/1.1445117

Library availability

Discover UIUC Full Text

Cite this

@article{f79528da640e486dac589fecfc981ad3,

title = "Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional",

abstract = "An ab initio correlation density functional theory (DFT) calculation employing optimized effective potential many-body perturbation theory (OEP-MBPT) was performed. Self-consistent OEP-MBPT calculations were performed to achieve self-consistency between the exchange-correlation potential and orbitals. The correlation energies, total energies and the highest occupied orbital energies calculated by the OEP-MBPT were found to be accurate.",

author = "Ireneusz Grabowski and So Hirata and Stanislav Ivanov and Bartlett, {Rodney J.}",

year = "2002",

month = mar,

day = "15",

doi = "10.1063/1.1445117",

language = "English (US)",

volume = "116",

pages = "4415--4425",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "11",

}

TY - JOUR

T1 - Ab initio density functional theory

T2 - OEP-MBPT(2). A new orbital-dependent correlation functional

AU - Grabowski, Ireneusz

AU - Hirata, So

AU - Ivanov, Stanislav

AU - Bartlett, Rodney J.

PY - 2002/3/15

Y1 - 2002/3/15

N2 - An ab initio correlation density functional theory (DFT) calculation employing optimized effective potential many-body perturbation theory (OEP-MBPT) was performed. Self-consistent OEP-MBPT calculations were performed to achieve self-consistency between the exchange-correlation potential and orbitals. The correlation energies, total energies and the highest occupied orbital energies calculated by the OEP-MBPT were found to be accurate.

AB - An ab initio correlation density functional theory (DFT) calculation employing optimized effective potential many-body perturbation theory (OEP-MBPT) was performed. Self-consistent OEP-MBPT calculations were performed to achieve self-consistency between the exchange-correlation potential and orbitals. The correlation energies, total energies and the highest occupied orbital energies calculated by the OEP-MBPT were found to be accurate.

UR - http://www.scopus.com/inward/record.url?scp=0037085811&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037085811&partnerID=8YFLogxK

U2 - 10.1063/1.1445117

DO - 10.1063/1.1445117

M3 - Article

AN - SCOPUS:0037085811

SN - 0021-9606

VL - 116

SP - 4415

EP - 4425

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Abstract

ASJC Scopus subject areas

Online availability

Library availability

Related links

Fingerprint

Cite this