Calculating atomic and molecular properties using Variational Monte Carlo methods | Zendy

Alexander S. A. | Zendy; Coldwell R. L. | Zendy; Aissing Gerrard | Zendy; Thakkar Art J. | Zendy

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Calculating atomic and molecular properties using Variational Monte Carlo methods

Author(s) -

Alexander S. A.,

Coldwell R. L.,

Aissing Gerrard,

Thakkar Art J.

Publication year - 1992

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/qua.560440819

Subject(s) - monte carlo method , statistical physics , dynamic monte carlo method , computational chemistry , physics , materials science , chemistry , mathematics , statistics

We compute a number of properties for the 1 1 S, 2 1 S, and 2 3 S states of helium as well as the ground states of H 2 and H 3 +using Variational Monte Carlo. These are in good agreement with previous calculations (where available). Electric‐response constants for the ground states of helium, H 2 and H 3 +are computed as derivatives of the total energy. The method used to calculate these quantities is discussed in detail. © 1992 John Wiley & Sons, Inc.

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