Trial wave functions for high-pressure metallic hydrogen

Carlo Pierleoni, Kris T. Delaney, Miguel A. Morales, David M. Ceperley, Markus Holzmann

Research output: Contribution to journalArticle

Abstract

Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must be conjugated with the efficiency of its evaluation. We report recent progress in trial wave functions for metallic hydrogen implemented in the Coupled Electron-Ion Monte Carlo method. We describe and characterize several types of trial functions of increasing complexity in the range of the coupling parameter 1.0 ≤ rs ≤ 1.55. We report wave function comparisons for disordered protonic configurations and preliminary results for thermal averages.

Original languageEnglish (US)
Pages (from-to)89-97
Number of pages9
JournalComputer Physics Communications
Volume179
Issue number1-3
DOIs
StatePublished - Jul 1 2008

Keywords

  • Ab initio methods
  • High pressure hydrogen
  • Many-body wave functions
  • Quantum Monte Carlo

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

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