Electronic states of Al and Al{sub 2} using quantum Monte Carlo with an effective core potential

Journal Article · Thu Feb 01 04:00:00 EST 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.470952· OSTI ID:277189

Greeff, C W; Lester, Jr, W A ^[1]; Hammond, B L ^[2]

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1. Chemical Sciences Division, Lawrence Berkeley Laboratory and Department of Chemistry, University of California at Berkeley, Berkeley, California 94720 (United States)
2. Fujitsu America, Computational Research Division, San Jose, California 95134-2022 (United States)

The diffusion Monte Carlo method is applied in conjunction with an ab initio effective core potential to compute energies of some neutral and charged states of Al and Al{sub 2}. The computed ionization potentials, electron affinities and dissociation energies differ from measured values by at most a few hundredths of eV. The computed dissociation energy of Al{sub 2} agrees with the most extensive CI calculations. It appears that our dissociation energy for Al{sup {minus}}{sub 2} is the most accurate to date. The quality of the results indicates that the use of the pseudopotential is not an important limitation on the accuracy of these calculations. Variational wavefunctions with Boys-Handy correlation functions are found to give more than 70{percent} of the correlation energy with 8 optimized parameters. These optimized trial functions are used together with numerical integration to localize the pseudopotential. {copyright} {ital 1996 American Institute of Physics.}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 277189
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AB INITIO CALCULATIONS
ACCURACY
ALUMINIUM
BINDING ENERGY
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
GROUND STATES
IONIZATION POTENTIAL
MONTE CARLO METHOD