Electronic band gaps from quantum Monte Carlo methods

doi:10.1103/PhysRevB.101.085115

This content will become publicly available on February 10, 2021

Title: Electronic band gaps from quantum Monte Carlo methods

Authors:

; Gorelov, Vitaly;

; Ceperley, David M.; Holzmann, Markus

Publication Date:: 2020-02-11

Sponsoring Org.:: USDOE

OSTI Identifier:: 1599498

Grant/Contract Number:: NA DE-NA0001789

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 101 Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Yang, Yubo, Gorelov, Vitaly, Pierleoni, Carlo, Ceperley, David M., and Holzmann, Markus. Electronic band gaps from quantum Monte Carlo methods.  United States: N. p., 2020. 
        Web.  doi:10.1103/PhysRevB.101.085115.

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                    Yang, Yubo, Gorelov, Vitaly, Pierleoni, Carlo, Ceperley, David M., & Holzmann, Markus. Electronic band gaps from quantum Monte Carlo methods.  United States.  doi:10.1103/PhysRevB.101.085115.

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                    Yang, Yubo, Gorelov, Vitaly, Pierleoni, Carlo, Ceperley, David M., and Holzmann, Markus. Tue .  
        "Electronic band gaps from quantum Monte Carlo methods".  United States.  doi:10.1103/PhysRevB.101.085115.

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@article{osti_1599498,

  title        = {Electronic band gaps from quantum Monte Carlo methods},

  author       = {Yang, Yubo and Gorelov, Vitaly and Pierleoni, Carlo and Ceperley, David M. and Holzmann, Markus},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.101.085115},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 101,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

Copy to clipboard

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DOI: 10.1103/PhysRevB.101.085115

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Works referenced in this record:

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This content will become publicly available on February 10, 2021

Title: Electronic band gaps from quantum Monte Carlo methods

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First Principles Methods: A Perspective from Quantum Monte Carlo
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Quantum Monte Carlo simulations of solids
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Periodic boundary conditions in ab initio calculations
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Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
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Effective Mass Theory in Solids from a Many-Particle Standpoint
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Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles
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Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
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`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
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Quantum Monte Carlo calculations of energy gaps from first principles
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Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
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