Quantum Monte Carlo techniques and applications for warm dense matter

Ethan Brown, Miguel A. Morales, Carlo Pierleoni, David Ceperley

Research output: Contribution to journalArticlepeer-review


The Quantum Monte Carlo (QMC) method is used to study physical problems which are analytically intractable due to many-body interactions and strong coupling strengths. Thismakes QMC a natural choice in the warm dense matter (WDM) regime where both the Coulomb coupling parameter Ґ≡e2/(rskBT)and the electron degeneracy parameter Ө≡T/TFare close to unity. As a truly first-principles simulation method, it affords superior accuracy while still maintaining reasonable scaling, emphasizing its role as a benchmark tool. Here we give an overview of QMC methods including diffusion MC, path integral MC, and coupled electron-ion MC. We then provide several examples of their use in the WDM regime, reviewing applications to the electron gas, hydrogen plasma, and first row elements. We conclude with a comparison of QMC to other existing methods, touching specifically on QMC’s range of applicability.

Original languageEnglish (US)
Pages (from-to)123-149
Number of pages27
JournalLecture Notes in Computational Science and Engineering
StatePublished - 2014

ASJC Scopus subject areas

  • Modeling and Simulation
  • Engineering(all)
  • Discrete Mathematics and Combinatorics
  • Control and Optimization
  • Computational Mathematics

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