Analysis of optimized effective potentials for multiplet states of 3d transition metal atoms

Autor:	C Satoko, N Hamamoto
Rok vydání:	2004
Předmět:	Physics Quantitative Biology::Neurons and Cognition Transition metal Slater integrals Hartree–Fock method Potential method Atomic physics Condensed Matter Physics Linear combination Wave function Multiplet Atomic and Molecular Physics and Optics Energy functional
Zdroj:	Journal of Physics B: Atomic, Molecular and Optical Physics. 37:4309-4321
ISSN:	1361-6455 0953-4075
DOI:	10.1088/0953-4075/37/21/007
Popis:	We apply the optimized effective potential method (OPM) to the multiplet energies of the 3dn transition metal atoms, where the orbital dependence of the energy functional with respect to the orbital wavefunction is the single-configuration HF form. We find that the calculated OPM exchange potential can be represented by the following two forms. Firstly, the difference between OPM exchange potentials of the multiplet states can be approximated by the linear combination of the potentials derived from the Slater integrals F2(3d, 3d) and F4(3d, 3d) for the average energy of the configuration. Secondly, the OPM exchange potential can be expressed as the linear combination of the OPM exchange potentials of the single determinants.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e656c4ea619f1ec894748d6cc7920de0 https://doi.org/10.1088/0953-4075/37/21/007 Zobrazit plný text záznamu