Quantum energy density: Improved efficiency for quantum Monte Carlo calculations

Jaron T. Krogel, Min Yu, Jeongnim Kim, David M. Ceperley

Research output: Contribution to journalArticlepeer-review

Abstract

We establish a physically meaningful representation of a quantum energy density for use in quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon "gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total-energy differences. Using a model of δ-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more efficiently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total-energy calculation.

Original languageEnglish (US)
Article number035137
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number3
DOIs
StatePublished - Jul 29 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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