Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

O.V. Gritsenko; B. Braida; E.J. Baerends

doi:10.1063/1.1582839

Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

O.V. Gritsenko
, B. Braida
, E.J. Baerends

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

509 Downloads (Pure)

Abstract

Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are distributed just like (minus) VIPs, which are the eigenvalues of the Dyson orbitals of the primary ionizations.

Original language	English
Pages (from-to)	1937-1950
Journal	Journal of Chemical Physics
Volume	119
Issue number	4
DOIs	https://doi.org/10.1063/1.1582839
Publication status	Published - 2003

UN SDGs

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

SDG 7 Affordable and Clean Energy

Access to Document

10.1063/1.1582839

233042Final published version, 178 KB

Persistent URL (handle)

Persistent link

Cite this

@article{c5e3866d84044bef9b2537b856da03bc,

title = "Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials",

abstract = "Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are distributed just like (minus) VIPs, which are the eigenvalues of the Dyson orbitals of the primary ionizations.",

author = "O.V. Gritsenko and B. Braida and E.J. Baerends",

year = "2003",

doi = "10.1063/1.1582839",

language = "English",

volume = "119",

pages = "1937--1950",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "4",

}

Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials. / Gritsenko, O.V.; Braida, B.; Baerends, E.J.
In: Journal of Chemical Physics, Vol. 119, No. 4, 2003, p. 1937-1950.

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

TY - JOUR

T1 - Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

AU - Gritsenko, O.V.

AU - Braida, B.

AU - Baerends, E.J.

PY - 2003

Y1 - 2003

N2 - Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are distributed just like (minus) VIPs, which are the eigenvalues of the Dyson orbitals of the primary ionizations.

AB - Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are distributed just like (minus) VIPs, which are the eigenvalues of the Dyson orbitals of the primary ionizations.

UR - https://www.scopus.com/pages/publications/0042709254

UR - https://www.scopus.com/pages/publications/0042709254#tab=citedBy

U2 - 10.1063/1.1582839

DO - 10.1063/1.1582839

M3 - Article

SN - 0021-9606

VL - 119

SP - 1937

EP - 1950

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

ER -

Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

Abstract

UN SDGs

Access to Document

Persistent URL (handle)

Other files and links

Fingerprint

Cite this