A parametrized optimized effective potential for atoms

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.

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“…The model function,

normalΦ

, is calculated by the POEP method . A limited configuration expansion is employed for the model wave function.…”

Section: Methodsmentioning

confidence: 99%

“…The model function, U, is calculated by the POEP method. [35] A limited configuration expansion is employed for the model wave function. The number of configurations is determined by the state under study.…”

Section: E T H O D O L O G Ymentioning

confidence: 99%

Confinement effects on the electronic structure of M-shell atoms: A study with explicitly correlated wave functions

2017

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“…[12]. Below we give a brief overview of the effective potential method and the parameterization scheme followed.…”

Section: The Effective Potential Methodsmentioning

confidence: 99%

Parameterized optimized effective potential for the ground state of the atoms He through Xe

Sarsa

Gálvez

Buendı́a

2004

Atomic Data and Nuclear Data Tables

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“…23 However, the purpose of the present paper is to find a general mapping. 23 However, the purpose of the present paper is to find a general mapping.…”

Section: ͑7͒mentioning

confidence: 99%

Density-functional theory with effective potential expressed as a mapping of the external potential: Applications to open-shell molecules

Theophilou

Glushkov

2006

The Journal of Chemical Physics

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In this paper we apply the direct-mapping density-functional theory (DFT) to open-shell systems, in order to get many-electron wave functions having the same transformation properties as the eigenstates of the exact Hamiltonians. Such a case is that of spin, where in order to get the magnetic properties, the many-particle states must be eigenstates not only of S(z) but also of S2. In this theory the Kohn and Sham [Phys. Rev. A 140, 1133 (1965)] potential is expressed directly as a mapping of the external potential. The total energies of the molecules calculated were satisfactory as their relative deviations (deltaEE) from the exact Hartree-Fock ones were of the order of 10(-4). This accuracy is much higher than that of the standard DFT in its local exchange potential approximation. This method does not need an approximate density as input, as the effective potential is derived directly from the external potential.

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A parametrized optimized effective potential for atoms

Cited by 38 publications

References 34 publications

Confinement effects on the electronic structure of M-shell atoms: A study with explicitly correlated wave functions

Confinement effects on the electronic structure of M-shell atoms: A study with explicitly correlated wave functions

Parameterized optimized effective potential for the ground state of the atoms He through Xe

Density-functional theory with effective potential expressed as a mapping of the external potential: Applications to open-shell molecules

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