Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids

Markus Holzmann, Raymond C. Clay, Miguel A. Morales, Norm M. Tubman, David M. Ceperley, Carlo Pierleoni

Research output: Contribution to journalArticle

Abstract

Concentrating on zero temperature quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one- and two-body correlation functions. We introduce effective procedures, such as using the potential and wave function split up into long and short range functions to simplify the method, and we discuss how to treat backflow wave functions. Then we explicitly test the accuracy of our method to correct finite size errors on example hydrogen and helium many-body systems and show that the finite size bias can be drastically reduced for even small systems.

Original languageEnglish (US)
Article number035126
JournalPhysical Review B
Volume94
Issue number3
DOIs
StatePublished - Jul 12 2016

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Quantum electronics
quantum electronics
Wave functions
Helium
Liquids
liquids
Extrapolation
wave functions
Hydrogen
concentrating
Thermodynamics
extrapolation
helium
thermodynamics
hydrogen
electronics
Temperature
temperature
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids. / Holzmann, Markus; Clay, Raymond C.; Morales, Miguel A.; Tubman, Norm M.; Ceperley, David M.; Pierleoni, Carlo.

In: Physical Review B, Vol. 94, No. 3, 035126, 12.07.2016.

Research output: Contribution to journalArticle

Holzmann, Markus ; Clay, Raymond C. ; Morales, Miguel A. ; Tubman, Norm M. ; Ceperley, David M. ; Pierleoni, Carlo. / Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids. In: Physical Review B. 2016 ; Vol. 94, No. 3.
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