Quantum chemistry by random walk : exact treatment of many-electron systems

We report an improved Monte Carlo method for quantum chemistry which permits the exact treatment of many-electron systems. The method combines many of the best features of earlier fixed-node, released-node, and positive/negative cancellation methods with new ideas for relocation after node crossing,...

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Bibliographic Details
Published in:The Journal of chemical physics 1991-11, Vol.95 (10), p.7418-7425
Main Authors: ANDERSON, J. B, TRAYNOR, C. A, BOGHOSIAN, B. M
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:We report an improved Monte Carlo method for quantum chemistry which permits the exact treatment of many-electron systems. The method combines many of the best features of earlier fixed-node, released-node, and positive/negative cancellation methods with new ideas for relocation after node crossing, self-cancellations, multiple cancellations, maximum use of symmetry in promoting cancellations, and rigorous evaluation of energies using importance sampling with trial wave functions. The method is illustrated with applications to the problems of the first excited state of a particle in a two-dimensional box, the two-electron system of excited H2 3Σ+u, and the three-electron system of linear symmetric HHH, the intermediate for the reaction H+H2→H2+H.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.461368