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Confinement effects on the electronic structure of M‐shell atoms: A study with explicitly correlated wave functions
Author(s) -
Gálvez Francisco J.,
Buendía Enrique,
Sarsa Antonio
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25421
Subject(s) - wave function , excited state , atomic orbital , shell (structure) , parameterized complexity , atomic physics , physics , monte carlo method , configuration interaction , variational monte carlo , molecular physics , materials science , quantum monte carlo , quantum mechanics , electron , mathematics , composite material , statistics , combinatorics
The ground and some excited states of Na and Mg atoms confined at the center of a spherical box with impenetrable walls are studied. Variational wave functions including dynamic correlations and configuration mixing have been obtained. Level crossings induced by confinement have been analyzed in terms of the energy of the occupied orbitals of the M shell and the weight of the different configurations. Confinement effects on the correlation energy have been studied. The parameterized optimized effective potential and the variational Monte Carlo methods have been employed. A cut off‐factor has been included to account for the hard wall confinement.