Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2

M. Gruning; O.V. Gritsenko; E.J. Baerends

doi:10.1063/1.1562197

Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2

M. Gruning, O.V. Gritsenko, E.J. Baerends

Research output: Contribution to Journal › Article › Academic › peer-review

206 Downloads (Pure)

Abstract

The functional dependence on virtual Kohn-Sham orbitals was incorporated into the self-consistent KS method. To accomplish this, several methodological questions have to be addressed and solved. Thus, the present method requires an algorithm for the involvement of the virtual KS orbitals in the xc functional. This was realized by using the analogy with the development of one-electron density matrix dependent xc part of the two-electron density matrix, which leads to a √n

Original language	English
Pages (from-to)	7183-7192
Journal	Journal of Chemical Physics
Volume	118
Issue number	16
DOIs	https://doi.org/10.1063/1.1562197
Publication status	Published - 2003

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1063/1.1562197

233043Final published version, 152 KB

Persistent URL (handle)

Persistent link

Cite this

@article{55aa973891394d7ea4c6a72a6fb9d09d,

title = "Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2",

abstract = "The functional dependence on virtual Kohn-Sham orbitals was incorporated into the self-consistent KS method. To accomplish this, several methodological questions have to be addressed and solved. Thus, the present method requires an algorithm for the involvement of the virtual KS orbitals in the xc functional. This was realized by using the analogy with the development of one-electron density matrix dependent xc part of the two-electron density matrix, which leads to a √n",

author = "M. Gruning and O.V. Gritsenko and E.J. Baerends",

year = "2003",

doi = "10.1063/1.1562197",

language = "English",

volume = "118",

pages = "7183--7192",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "16",

}

TY - JOUR

T1 - Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2

AU - Gruning, M.

AU - Gritsenko, O.V.

AU - Baerends, E.J.

PY - 2003

Y1 - 2003

N2 - The functional dependence on virtual Kohn-Sham orbitals was incorporated into the self-consistent KS method. To accomplish this, several methodological questions have to be addressed and solved. Thus, the present method requires an algorithm for the involvement of the virtual KS orbitals in the xc functional. This was realized by using the analogy with the development of one-electron density matrix dependent xc part of the two-electron density matrix, which leads to a √n

AB - The functional dependence on virtual Kohn-Sham orbitals was incorporated into the self-consistent KS method. To accomplish this, several methodological questions have to be addressed and solved. Thus, the present method requires an algorithm for the involvement of the virtual KS orbitals in the xc functional. This was realized by using the analogy with the development of one-electron density matrix dependent xc part of the two-electron density matrix, which leads to a √n

UR - https://www.scopus.com/pages/publications/0038399787

UR - https://www.scopus.com/inward/citedby.url?scp=0038399787&partnerID=8YFLogxK

U2 - 10.1063/1.1562197

DO - 10.1063/1.1562197

M3 - Article

SN - 0021-9606

VL - 118

SP - 7183

EP - 7192

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

ER -

Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2

Abstract

UN SDGs

Access to Document

Persistent URL (handle)

Other files and links

Fingerprint

Cite this