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Finite temperature ab initio calculation by path integral Monte Carlo method
Author(s) -
Kawabe H.,
Kodama K.,
Nagao H.,
Nishikawa K.
Publication year - 1997
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/(sici)1097-461x(1997)65:5<471::aid-qua11>3.0.co;2-6
Subject(s) - monte carlo method , path integral monte carlo , quantum monte carlo , path integral formulation , statistical physics , monte carlo molecular modeling , dynamic monte carlo method , monte carlo method in statistical physics , path (computing) , monte carlo integration , hybrid monte carlo , ab initio , energy (signal processing) , work (physics) , physics , mathematics , quantum , computer science , quantum mechanics , markov chain monte carlo , statistics , programming language
We develop the path integral method for quantum chemistry, apply the Monte Carlo method to an evaluation of the path integral, and calculate the ensemble average of the energy. For finite temperature, a simple Monte Carlo evaluation of the path integral brings out the negative‐sign problem. In this work, to avoid this problem in the numerical evaluation, we apply the new reweighting method to the Monte Carlo integration, and calculate effectively the ensemble average of the energy for finite temperature. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 471–476, 1997