Quantum Monte Carlo calculations for ground and excited states | Zendy

Needs R. J. | Zendy; Kent P. R. C. | Zendy; Porter A. R. | Zendy; Towler M. D. | Zendy; Rajagopal G. | Zendy

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Quantum Monte Carlo calculations for ground and excited states

Author(s) -

Needs R. J.,

Kent P. R. C.,

Porter A. R.,

Towler M. D.,

Rajagopal G.

Publication year - 2001

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.1602

Subject(s) - excited state , diffusion monte carlo , quantum monte carlo , fullerene , ground state , monte carlo method , quantum , physics , statistical physics , chemistry , atomic physics , monte carlo molecular modeling , quantum mechanics , mathematics , statistics , markov chain monte carlo

A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground‐state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon clusters. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001

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