Density functional theory for excited states

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Abstract: Self-consistently determined ensemble exchange-correlation parameters α are applied to calculate the first excitation energies of atoms. Several ground-state local density approximations are tested in obtaining excitation energies. The dependence of the ensemble α parameters on the weighting factor w is studied. Accurate ensemble exchange potential for Si multiplets is presented as a function of the radial distance. The w dependence of the ensemble exchange energy for multiplets is explored.

Original languageEnglish
Pages (from-to)159-178
Number of pages20
JournalAdvances in Quantum Chemistry
Volume29
Issue numberC
DOIs
Publication statusPublished - 1998

Fingerprint

Excitation energy
Excited states
Density functional theory
fine structure
density functional theory
Local density approximation
Ground state
excitation
energy transfer
Atoms
ground state
energy
approximation
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Density functional theory for excited states. / Nagy, Á.

In: Advances in Quantum Chemistry, Vol. 29, No. C, 1998, p. 159-178.

Research output: Contribution to journalArticle

@article{fe9e005071fd4415a2dd9815852028b3,
title = "Density functional theory for excited states",
abstract = "Abstract: Self-consistently determined ensemble exchange-correlation parameters α are applied to calculate the first excitation energies of atoms. Several ground-state local density approximations are tested in obtaining excitation energies. The dependence of the ensemble α parameters on the weighting factor w is studied. Accurate ensemble exchange potential for Si multiplets is presented as a function of the radial distance. The w dependence of the ensemble exchange energy for multiplets is explored.",
author = "{\'A} Nagy",
year = "1998",
doi = "10.1016/S0065-3276(08)60268-3",
language = "English",
volume = "29",
pages = "159--178",
journal = "Advances in Quantum Chemistry",
issn = "0065-3276",
publisher = "Academic Press Inc.",
number = "C",

}

TY - JOUR

T1 - Density functional theory for excited states

AU - Nagy, Á

PY - 1998

Y1 - 1998

N2 - Abstract: Self-consistently determined ensemble exchange-correlation parameters α are applied to calculate the first excitation energies of atoms. Several ground-state local density approximations are tested in obtaining excitation energies. The dependence of the ensemble α parameters on the weighting factor w is studied. Accurate ensemble exchange potential for Si multiplets is presented as a function of the radial distance. The w dependence of the ensemble exchange energy for multiplets is explored.

AB - Abstract: Self-consistently determined ensemble exchange-correlation parameters α are applied to calculate the first excitation energies of atoms. Several ground-state local density approximations are tested in obtaining excitation energies. The dependence of the ensemble α parameters on the weighting factor w is studied. Accurate ensemble exchange potential for Si multiplets is presented as a function of the radial distance. The w dependence of the ensemble exchange energy for multiplets is explored.

UR - http://www.scopus.com/inward/record.url?scp=77956777475&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77956777475&partnerID=8YFLogxK

U2 - 10.1016/S0065-3276(08)60268-3

DO - 10.1016/S0065-3276(08)60268-3

M3 - Article

VL - 29

SP - 159

EP - 178

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

SN - 0065-3276

IS - C

ER -