Quantum Monte Carlo calculations for ground and excited states

R. J. Needs, P. R.C. Kent, A. R. Porter, M. D. Towler, G. Rajagopal

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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.

Original languageEnglish
Pages (from-to)218-225
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume86
Issue number2
DOIs
StatePublished - Jan 15 2002
Externally publishedYes

Keywords

  • Diffusion quantum Monte Carlo
  • Excited states
  • Fullerenes
  • Ground states
  • Hydrogenated silicon clusters

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