Electronic band gaps from quantum Monte Carlo methods

Yubo Yang, Vitaly Gorelov, Carlo Pierleoni, David M. Ceperley, Markus Holzmann

Research output: Contribution to journalArticlepeer-review

Abstract

We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size and show how to correct the leading and subleading finite size errors either based on observables accessible in the finite-sized simulations or from density-functional theory calculations. Our procedure is applied to carbon, silicon, and molecular hydrogen crystals, and compared to experiment for carbon and silicon.

Original languageEnglish (US)
Article number085115
JournalPhysical Review B
Volume101
Issue number8
DOIs
StatePublished - Feb 15 2020

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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