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Electronic structure calculation by monte carlo diagonalization method
Author(s) -
Shigeta Y.,
Nagao H.,
Yamaguchi K.
Publication year - 2001
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.1414
Subject(s) - quantum monte carlo , statistical physics , monte carlo method , electronic structure , sign (mathematics) , excited state , monte carlo molecular modeling , physics , ground state , monte carlo method in statistical physics , hybrid monte carlo , dynamic monte carlo method , quantum mechanics , mathematics , markov chain monte carlo , mathematical analysis , statistics
We propose an electronic structure calculation scheme for ground and low‐lying excited states of molecular systems by using the generalized coherent state for fermion, where the coefficients of the coherent states are determined by a stochastic approach. This method has both the advantage of the ordinary quantum Monte Carlo and that of the direct diagonalization methods and does not suffer from the negative sign problem. We demonstrate a performance of the present method. © 2001 John Wiley & Sons, Inc. Int J Quant Chem, 2001