Path integral Monte Carlo calculation of electronic forces
نویسندگان
چکیده
منابع مشابه
Path integral Monte Carlo calculation of electronic forces
We describe a method to evaluate electronic forces by path integral Monte Carlo ~PIMC! calculation. Electronic correlations, as well as thermal effects, are included naturally in this method. For fermions, a restricted approach is used to avoid the ‘‘sign’’ problem. The PIMC force estimator is local and has a finite variance. We applied this method to determine the bond length of H2 and the che...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 1998
ISSN: 1063-651X,1095-3787
DOI: 10.1103/physreve.58.5123