Basis quantum Monte Carlo theory

A quantum Monte Carlo theory with built-in Fermion antisymmetry is developed. The correct exchange symmetry is guaranteed by realizing the abstract iteration equations of quantum Monte Carlo using an antisymmetric position basis. The resulting basis quantum Monte Carlo method is readily applicable t...

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Bibliographic Details
Published in:The Journal of chemical physics 1984-12, Vol.81 (11), p.5005-5012
Main Author: OKSUZ, I
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:A quantum Monte Carlo theory with built-in Fermion antisymmetry is developed. The correct exchange symmetry is guaranteed by realizing the abstract iteration equations of quantum Monte Carlo using an antisymmetric position basis. The resulting basis quantum Monte Carlo method is readily applicable to many-electron atoms and molecules. Calculations for the Be atom and the LiH molecule yield energies accurate to within a relative error of a few parts per thousand.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.447486