First principles methods: A perspective from quantum Monte Carlo

Miguel A. Morales, Raymond Clay, Carlo Pierleoni, David M. Ceperley

Research output: Contribution to journalArticle

Abstract

Quantum Monte Carlo methods are among the most accurate algorithms for predicting properties of general quantum systems. We briefly introduce ground state, path integral at finite temperature and coupled electron-ion Monte Carlo methods, their merits and limitations. We then discuss recent calculations using these methods for dense liquid hydrogen as it undergoes a molecular/atomic (metal/insulator) transition. We then discuss a procedure that can be used to assess electronic density functionals, which in turn can be used on a larger scale for first principles calculations and apply this technique to dense hydrogen and liquid water.

Original languageEnglish (US)
Pages (from-to)287-321
Number of pages35
JournalEntropy
Volume16
Issue number1
DOIs
StatePublished - Jan 2014

Keywords

  • Coupled electron-ion monte carlo
  • First-principles simulations
  • High pressure
  • Hydrogen
  • Quantum monte carlo

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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