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A new look at correlations in atomic and molecular systems. I. Application of fermion monte carlo variational method
Author(s) -
Moskowitz Jules W.,
Kalos M. H.
Publication year - 1981
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.560200508
Subject(s) - variational monte carlo , wave function , monte carlo method , slater determinant , coulomb , fermion , physics , electronic correlation , antisymmetric relation , statistical physics , electron , quantum monte carlo , function (biology) , quantum mechanics , mathematics , atomic orbital , mathematical physics , statistics , evolutionary biology , biology
We are engaged in research directed toward the development of compact and accurate correlation functions for many‐electron systems. Our computational tool is the variational method in which the many‐electron integrals are calculated by Monte Carlo using the fermion Metropolis sampling algorithm. That is, a many‐fermion system is simulated by sampling the square of a correlated antisymmetric wave function. The principal advantage of the method is that interelectronic distance r ij may be included directly in the wave function without adding significant computational complexity. In addition, other quantities of physical and theoretical interest such as electron correlation functions and representations of Coulomb and Fermi “holes” are very easily obtained. Preliminary results are reported for He, H 2 , and Li 2 .