Electronic band gaps from quantum Monte Carlo methods
- Publication Date:
- 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.
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.
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.
@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}
}
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.101.085115
DOI: 10.1103/PhysRevB.101.085115
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 6 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
journal, August 2002
- Ku, Wei; Eguiluz, Adolfo G.
- Physical Review Letters, Vol. 89, Issue 12
Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines
journal, March 2016
- Monserrat, Bartomeu
- Physical Review B, Vol. 93, Issue 10
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure
journal, October 2008
- Kolorenč, Jindřich; Mitas, Lubos
- Physical Review Letters, Vol. 101, Issue 18
Structure of phase III of solid hydrogen
journal, May 2007
- Pickard, Chris J.; Needs, Richard J.
- Nature Physics, Vol. 3, Issue 7
Ground state of solid hydrogen at high pressures
journal, August 1987
- Ceperley, D. M.; Alder, B. J.
- Physical Review B, Vol. 36, Issue 4
Correlation energies of the high-density spin-polarized electron gas to meV accuracy
journal, October 2018
- Ruggeri, Michele; Ríos, Pablo López; Alavi, Ali
- Physical Review B, Vol. 98, Issue 16
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- cuprates: Quantum Monte Carlo calculations
journal, September 2014
- Wagner, Lucas K.; Abbamonte, Peter
- Physical Review B, Vol. 90, Issue 12
Electron-Phonon Renormalization of the Direct Band Gap of Diamond
journal, December 2010
- Giustino, Feliciano; Louie, Steven G.; Cohen, Marvin L.
- Physical Review Letters, Vol. 105, Issue 26
Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids
journal, July 2016
- Holzmann, Markus; Clay, Raymond C.; Morales, Miguel A.
- Physical Review B, Vol. 94, Issue 3
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
journal, December 2015
- Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif
- The Journal of Chemical Physics, Vol. 143, Issue 22
First Principles Methods: A Perspective from Quantum Monte Carlo
journal, December 2013
- Morales, Miguel; Clay, Raymond; Pierleoni, Carlo
- Entropy, Vol. 16, Issue 1
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories
journal, May 2013
- Shepherd, James J.; Grüneis, Andreas
- Physical Review Letters, Vol. 110, Issue 22
Minimum principles and level splitting in quantum Monte Carlo excitation energies: Application to diamond
journal, July 2000
- Towler, M. D.; Hood, Randolph Q.; Needs, R. J.
- Physical Review B, Vol. 62, Issue 4
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
journal, May 2005
- Trail, J. R.; Needs, R. J.
- The Journal of Chemical Physics, Vol. 122, Issue 17
Finite-size errors in quantum many-body simulations of extended systems
journal, January 1999
- Kent, P. R. C.; Hood, Randolph Q.; Williamson, A. J.
- Physical Review B, Vol. 59, Issue 3
Backflow correlations for the electron gas and metallic hydrogen
journal, October 2003
- Holzmann, M.; Ceperley, D. M.; Pierleoni, C.
- Physical Review E, Vol. 68, Issue 4
Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations
journal, April 2016
- Pierleoni, Carlo; Morales, Miguel A.; Rillo, Giovanni
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 18
Periodic boundary conditions in ab initio calculations
journal, February 1995
- Makov, G.; Payne, M. C.
- Physical Review B, Vol. 51, Issue 7
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
journal, September 2008
- Gómez-Abal, Ricardo; Li, Xinzheng; Scheffler, Matthias
- Physical Review Letters, Vol. 101, Issue 10
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007
- Burkatzki, M.; Filippi, C.; Dolg, M.
- The Journal of Chemical Physics, Vol. 126, Issue 23
Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies
journal, August 1999
- Foulkes, W. M. C.; Hood, Randolph Q.; Needs, R. J.
- Physical Review B, Vol. 60, Issue 7
Density functional theory and the band gap problem
journal, March 1985
- Perdew, John P.
- International Journal of Quantum Chemistry, Vol. 28, Issue S19
Quasiparticle bands in a two-dimensional crystal found by GW and quantum Monte Carlo calculations
journal, May 1995
- Engel, G. E.; Kwon, Yongkyung; Martin, Richard M.
- Physical Review B, Vol. 51, Issue 19
Trial wave functions for high-pressure metallic hydrogen
journal, July 2008
- Pierleoni, Carlo; Delaney, Kris T.; Morales, Miguel A.
- Computer Physics Communications, Vol. 179, Issue 1-3
Extracting semiconductor band gap zero-point corrections from experimental data
journal, November 2014
- Monserrat, Bartomeu; Conduit, G. J.; Needs, R. J.
- Physical Review B, Vol. 90, Issue 18
Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene
journal, January 2019
- Frank, T.; Derian, R.; Tokár, K.
- Physical Review X, Vol. 9, Issue 1
Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study
journal, June 2014
- Monserrat, Bartomeu; Needs, R. J.
- Physical Review B, Vol. 89, Issue 21
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo
journal, May 2014
- Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M.
- Physical Review B, Vol. 89, Issue 18
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
journal, October 2015
- Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.
- The Journal of Chemical Physics, Vol. 143, Issue 16
Finite-Size Error in Many-Body Simulations with Long-Range Interactions
journal, August 2006
- Chiesa, Simone; Ceperley, David M.; Martin, Richard M.
- Physical Review Letters, Vol. 97, Issue 7
Nature of the metallization transition in solid hydrogen
journal, January 2017
- Azadi, Sam; Drummond, N. D.; Foulkes, W. M. C.
- Physical Review B, Vol. 95, Issue 3
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
journal, May 2018
- Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros
- Physical Review X, Vol. 8, Issue 2
Semimetallic dense hydrogen above 260 GPa
journal, June 2012
- Lebegue, S.; Araujo, C. M.; Kim, D. Y.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 25
Excited state calculations in solids by auxiliary-field quantum Monte Carlo
journal, September 2013
- Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry
- New Journal of Physics, Vol. 15, Issue 9
Orbital-dependent backflow wave functions for real-space quantum Monte Carlo
journal, February 2019
- Holzmann, Markus; Moroni, Saverio
- Physical Review B, Vol. 99, Issue 8
Quantum Monte Carlo of nitrogen: Atom, dimer, atomic, and molecular solids
journal, April 1994
- Mitáš, Luboš; Martin, Richard M.
- Physical Review Letters, Vol. 72, Issue 15
Temperature dependence of band gaps in Si and Ge
journal, February 1985
- Lautenschlager, P.; Allen, P. B.; Cardona, M.
- Physical Review B, Vol. 31, Issue 4
Temperature dependence of the dielectric function and the interband critical points in orthorhombic GeS
journal, January 1986
- Logothetidis, S.; Lautenschlager, P.; Cardona, M.
- Physical Review B, Vol. 33, Issue 2
Nonlinear Network Description for Many-Body Quantum Systems in Continuous Space
journal, May 2018
- Ruggeri, Michele; Moroni, Saverio; Holzmann, Markus
- Physical Review Letters, Vol. 120, Issue 20
Discovering correlated fermions using quantum Monte Carlo
journal, August 2016
- Wagner, Lucas K.; Ceperley, David M.
- Reports on Progress in Physics, Vol. 79, Issue 9
Many-body wavefunctions for normal liquid
journal, September 2006
- Holzmann, Markus; Bernu, Bernard; Ceperley, D. M.
- Physical Review B, Vol. 74, Issue 10
Molecular to Atomic Phase Transition in Hydrogen under High Pressure
journal, March 2015
- McMinis, Jeremy; Clay, Raymond C.; Lee, Donghwa
- Physical Review Letters, Vol. 114, Issue 10
Applications of quantum Monte Carlo methods in condensed systems
journal, January 2011
- Kolorenč, Jindřich; Mitas, Lubos
- Reports on Progress in Physics, Vol. 74, Issue 2
Effective Mass Theory in Solids from a Many-Particle Standpoint
journal, January 1957
- Kohn, W.
- Physical Review, Vol. 105, Issue 2
Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
journal, June 1998
- Kent, P. R. C.; Hood, Randolph Q.; Towler, M. D.
- Physical Review B, Vol. 57, Issue 24
Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles
journal, April 2015
- Zheng, Huihuo; Wagner, Lucas K.
- Physical Review Letters, Vol. 114, Issue 17
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018
- Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 19
Diffusion quantum Monte Carlo calculations of the excited states of silicon
journal, May 1998
- Williamson, A. J.; Hood, Randolph Q.; Needs, R. J.
- Physical Review B, Vol. 57, Issue 19
Interaction of Charged Particles in a Dielectric
journal, May 1958
- Kohn, Walter
- Physical Review, Vol. 110, Issue 4
Die Berechnung optischer und elektrostatischer Gitterpotentiale
journal, January 1921
- Ewald, P. P.
- Annalen der Physik, Vol. 369, Issue 3
Quantum Monte Carlo calculations of energy gaps from first principles
journal, August 2018
- Hunt, R. J.; Szyniszewski, M.; Prayogo, G. I.
- Physical Review B, Vol. 98, Issue 7
The transition to the metallic state in low density hydrogen
journal, November 2015
- McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.
- The Journal of Chemical Physics, Vol. 143, Issue 19
Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017
- Giannozzi, P.; Andreussi, O.; Brumme, T.
- Journal of Physics: Condensed Matter, Vol. 29, Issue 46
Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
journal, July 2019
- Zhao, Luning; Neuscamman, Eric
- Physical Review Letters, Vol. 123, Issue 3