All-Electron Plane-Wave Electronic Structure Calculations
Abstract
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H2O)64, the computed ionic forces provide a reference from which the errors incurred in pseudopotential calculations and in localized Gaussian basis sets calculations can be estimated.
- Authors:
-
[1]
- Department of Computer Science, University of California Davis, Davis, California 95616, United States
- Publication Date:
- Research Org.:
- Univ. of California, Davis, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1923929
- Alternate Identifier(s):
- OSTI ID: 1959030
- Grant/Contract Number:
- 5J-30161-0010A; AC02-05CH11231; AC02-06CH11357; DMS-1925919
- Resource Type:
- Published Article
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Name: Journal of Chemical Theory and Computation Journal Volume: 19 Journal Issue: 4; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Basis sets; Chemical calculations; Energy; Pseudopotentials; Quantum mechanics
Citation Formats
Gygi, François. All-Electron Plane-Wave Electronic Structure Calculations. United States: N. p., 2023.
Web. doi:10.1021/acs.jctc.2c01191.
Gygi, François. All-Electron Plane-Wave Electronic Structure Calculations. United States. https://doi.org/10.1021/acs.jctc.2c01191
Gygi, François. Thu .
"All-Electron Plane-Wave Electronic Structure Calculations". United States. https://doi.org/10.1021/acs.jctc.2c01191.
@article{osti_1923929,
title = {All-Electron Plane-Wave Electronic Structure Calculations},
author = {Gygi, François},
abstractNote = {We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H2O)64, the computed ionic forces provide a reference from which the errors incurred in pseudopotential calculations and in localized Gaussian basis sets calculations can be estimated.},
doi = {10.1021/acs.jctc.2c01191},
journal = {Journal of Chemical Theory and Computation},
number = 4,
volume = 19,
place = {United States},
year = {Thu Feb 09 00:00:00 EST 2023},
month = {Thu Feb 09 00:00:00 EST 2023}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jctc.2c01191
https://doi.org/10.1021/acs.jctc.2c01191
Other availability
Search WorldCat to find libraries that may hold this journal
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:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Ground-state properties of lanthanum: Treatment of extended-core states
journal, March 1991
- Singh, David
- Physical Review B, Vol. 43, Issue 8
Calculation of the lattice constant of solids with semilocal functionals
journal, February 2009
- Haas, Philipp; Tran, Fabien; Blaha, Peter
- Physical Review B, Vol. 79, Issue 8
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
journal, May 2020
- Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro
- The Journal of Chemical Physics, Vol. 152, Issue 19
HSE hybrid functional within the FLAPW method and its application to GdN
journal, September 2011
- Schlipf, Martin; Betzinger, Markus; Friedrich, Christoph
- Physical Review B, Vol. 84, Issue 12
Multiresolution quantum chemistry: Basic theory and initial applications
journal, December 2004
- Harrison, Robert J.; Fann, George I.; Yanai, Takeshi
- The Journal of Chemical Physics, Vol. 121, Issue 23
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Local-density-functional calculations of the energy of atoms
journal, January 1997
- Kotochigova, Svetlana; Levine, Zachary H.; Shirley, Eric L.
- Physical Review A, Vol. 55, Issue 1
Architecture of Qbox: A scalable first-principles molecular dynamics code
journal, January 2008
- Gygi, F.
- IBM Journal of Research and Development, Vol. 52, Issue 1.2
Microhartree precision in density functional theory calculations
journal, April 2018
- Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia
- Physical Review B, Vol. 97, Issue 16
Screened hybrid density functionals applied to solids
journal, April 2006
- Paier, J.; Marsman, M.; Hummer, K.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
journal, September 2022
- Bursch, Markus; Mewes, Jan‐Michael; Hansen, Andreas
- Angewandte Chemie International Edition, Vol. 61, Issue 42
Implementation of self-consistent MGGA functionals in augmented plane wave based methods
journal, May 2022
- Doumont, Jan; Tran, Fabien; Blaha, Peter
- Physical Review B, Vol. 105, Issue 19
Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0
journal, May 2010
- Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
- Physical Review B, Vol. 81, Issue 19
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980
- Vosko, S. H.; Wilk, L.; Nusair, M.
- Canadian Journal of Physics, Vol. 58, Issue 8
Smooth models for the Coulomb potential
journal, October 2016
- González-Espinoza, Cristina E.; Ayers, Paul W.; Karwowski, Jacek
- Theoretical Chemistry Accounts, Vol. 135, Issue 12
exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014
- Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian
- Journal of Physics: Condensed Matter, Vol. 26, Issue 36
Higher-order adaptive finite-element methods for Kohn–Sham density functional theory
journal, November 2013
- Motamarri, P.; Nowak, M. R.; Leiter, K.
- Journal of Computational Physics, Vol. 253
Norm-Conserving Pseudopotentials
journal, November 1979
- Hamann, D. R.; Schlüter, M.; Chiang, C.
- Physical Review Letters, Vol. 43, Issue 20
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 106, Issue 3
Large-scale all-electron density functional theory calculations using an enriched finite-element basis
journal, January 2017
- Kanungo, Bikash; Gavini, Vikram
- Physical Review B, Vol. 95, Issue 3
Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009
- Blum, Volker; Gehrke, Ralf; Hanke, Felix
- Computer Physics Communications, Vol. 180, Issue 11
Structural Phase Transformations via First-Principles Simulation
journal, May 1994
- Focher, P.; Chiarotti, G. L.; Bernasconi, M.
- Europhysics Letters (EPL), Vol. 26, Issue 5
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Special Points in the Brillouin Zone
journal, December 1973
- Chadi, D. J.; Cohen, Marvin L.
- Physical Review B, Vol. 8, Issue 12
The Elephant in the Room of Density Functional Theory Calculations
journal, March 2017
- Jensen, Stig Rune; Saha, Santanu; Flores-Livas, José A.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
Elimination of the linearization error and improved basis-set convergence within the FLAPW method
journal, December 2013
- Michalicek, Gregor; Betzinger, Markus; Friedrich, Christoph
- Computer Physics Communications, Vol. 184, Issue 12
Reproducibility in density functional theory calculations of solids
journal, March 2016
- Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T.
- Science, Vol. 351, Issue 6280
Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015
- Schlipf, Martin; Gygi, François
- Computer Physics Communications, Vol. 196
Equilibration and analysis of first-principles molecular dynamics simulations of water
journal, March 2018
- Dawson, William; Gygi, François
- The Journal of Chemical Physics, Vol. 148, Issue 12
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors
journal, October 2021
- Lee, Joonho; Feng, Xintian; Cunha, Leonardo A.
- The Journal of Chemical Physics, Vol. 155, Issue 16
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016
- Tran, Fabien; Stelzl, Julia; Blaha, Peter
- The Journal of Chemical Physics, Vol. 144, Issue 20
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138