An Application of the Monte Carlo Method to the Evaluation of Some Molecular Integrals | Zendy

D. R. Cowdrey | Zendy; C. M. Reeves | Zendy

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An Application of the Monte Carlo Method to the Evaluation of Some Molecular Integrals

Author(s) -

D. R. Cowdrey,

C. M. Reeves

Publication year - 1963

Publication title -

the computer journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.319

H-Index - 64

eISSN - 1460-2067

pISSN - 0010-4620

DOI - 10.1093/comjnl/6.3.277

Subject(s) - monte carlo method , computer science , class (philosophy) , statistical physics , sample (material) , monte carlo molecular modeling , monte carlo method in statistical physics , monte carlo integration , hybrid monte carlo , mathematics , algorithm , computational science , artificial intelligence , physics , markov chain monte carlo , statistics , thermodynamics

The Monte Carlo method is reviewed and applied to the evaluation of a class of molecular integrals for which no closed method is available. Three algorithms are developed in attempts to reduce the sample variances. Extensions on more powerful computing machinery could provide viable means of evaluation of the large numbers of integrals that arise in quantum-mechanical studies of molecular structure.

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