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Variational Monte Carlo calculations for some cations and anions of the first‐row atoms using explicitly correlated wave functions
Author(s) -
Gálvez F. J.,
Buendía E.,
Sarsa A.
Publication year - 2002
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.10125
Subject(s) - variational monte carlo , wave function , monte carlo method , degeneracy (biology) , statistical physics , ground state , quantum monte carlo , physics , energy (signal processing) , hybrid monte carlo , quantum mechanics , mathematics , markov chain monte carlo , bioinformatics , statistics , biology
The variational Monte Carlo method is applied to calculate ground‐state energies of some cations and anions of the first‐row atoms. Accurate values providing between 80 and 90% of the correlation energy are obtained. Explicitly correlated wave functions including up to 42 variational parameters are used. The nondynamic correlation due to the 2 s − 2 p near degeneracy effect is included by using a multideterminant wave function. The variational free parameters have been fixed by minimizing the energy that has shown to be a more convenient functional than the variance of the local energy, which is the most commonly employed method in variational Monte Carlo calculations. The energies obtained improve previous works using similar wave functions. © 2002 Wiley Periodicals, Inc.; DOI 10.1002/qua.10125