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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
Abstract 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