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Quantum Monte Carlo calculations for ground and excited states |
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| Authors: | R. J. Needs P. R. C. Kent A. R. Porter M. D. Towler G. Rajagopal |
| 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 |
| Keywords: | diffusion quantum Monte Carlo fullerenes hydrogenated silicon clusters ground states excited states |