Quantum Monte Carlo methods in chemistry

David M. Ceperley, Lubos Mitas

Research output: Contribution to journalArticlepeer-review


We report on recent progress in the development of quantum Monte Carlo methods, including variational, diffusion, and path-integral Monte Carlo. The basics of these methods are outlined together with descriptions of trial functions, treatment of atomic cores, and remaining problems, such as fixed-node errors. The recent results for atoms, molecules, clusters, and extended systems are presented. The advantages, achievements, and perspectives demonstrate that quantum Monte Carlo is a very promising approach for calculating properties of many-body quantum systems.

Original languageEnglish (US)
Pages (from-to)1-38
Number of pages38
JournalAdvances in Chemical Physics
StatePublished - 1996

ASJC Scopus subject areas

  • General Computer Science
  • Bioengineering
  • General Chemistry
  • General Chemical Engineering
  • General Biochemistry, Genetics and Molecular Biology
  • General Engineering
  • Physics and Astronomy (miscellaneous)
  • General Physics and Astronomy


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