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Vertical triple ionization with diffusion quantum monte carlo
Author(s) -
Angelotti W. F. D.,
Batista W. R.,
Granato A. C.
Publication year - 2012
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.24221
Subject(s) - monte carlo method , quantum monte carlo , ionization , diffusion , statistical physics , relaxation (psychology) , diffusion monte carlo , dynamic monte carlo method , physics , monte carlo molecular modeling , computational physics , atomic physics , quantum mechanics , ion , mathematics , markov chain monte carlo , statistics , social psychology , psychology
The vertical triple ionization potential is calculated using the diffusion quantum Monte Carlo (DQMC) method for several states of the water molecule. The results are in good agreement with theoretical data presented in the literature. The results demonstrate that the DQMC method is capable of balancing the effects of relaxation and electronic correlation. © 2012 Wiley Periodicals, Inc.