The differential Green's function Monte Carlo method. The dipole moment of LiH

A method is described by which the short-time Green's function Monte Carlo solution to the many-body Schrödinger equation can be used to calculate directly the energy difference between two related systems. This procedure is called the differential Green's function Monte Carlo method, and...

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Bibliographic Details
Published in:Chemical physics letters 1985-03, Vol.115 (1), p.89-94
Main Author: Wells, Bryan H.
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 method is described by which the short-time Green's function Monte Carlo solution to the many-body Schrödinger equation can be used to calculate directly the energy difference between two related systems. This procedure is called the differential Green's function Monte Carlo method, and involves the use of correlated random walks in the sampling of the two systems. The differential Green's function Monte Carlo method is described in a form which is suitable for calculations in which the same trial wavefunction can be used to simulate the two systems. The method is illustrated by the calculation of the dipole moment of lithium hydride.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(85)80108-1