Ground state properties of 3d metals from self-consistent GW approach
Abstract
The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates SWZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the random phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1412662
- Report Number(s):
- BNL-114423-2017-JA
Journal ID: ISSN 0953-8984; R&D Project: PO015; KC0202030; TRN: US1800321
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 29; Journal Issue: 46; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; GW; FLAPW+LO; equilibrium volume; bulk modulus; transition metals
Citation Formats
Kutepov, Andrey L. Ground state properties of 3d metals from self-consistent GW approach. United States: N. p., 2017.
Web. doi:10.1088/1361-648X/aa91b6.
Kutepov, Andrey L. Ground state properties of 3d metals from self-consistent GW approach. United States. https://doi.org/10.1088/1361-648X/aa91b6
Kutepov, Andrey L. Fri .
"Ground state properties of 3d metals from self-consistent GW approach". United States. https://doi.org/10.1088/1361-648X/aa91b6. https://www.osti.gov/servlets/purl/1412662.
@article{osti_1412662,
title = {Ground state properties of 3d metals from self-consistent GW approach},
author = {Kutepov, Andrey L.},
abstractNote = {The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates SWZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the random phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.},
doi = {10.1088/1361-648X/aa91b6},
journal = {Journal of Physics. Condensed Matter},
number = 46,
volume = 29,
place = {United States},
year = {Fri Oct 06 00:00:00 EDT 2017},
month = {Fri Oct 06 00:00:00 EDT 2017}
}
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Works referenced in this record:
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
journal, October 2017
- Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.
- Computer Physics Communications, Vol. 219
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
Levels of self-consistency in the GW approximation
journal, March 2009
- Stan, Adrian; Dahlen, Nils Erik; van Leeuwen, Robert
- The Journal of Chemical Physics, Vol. 130, Issue 11
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function
journal, November 2016
- Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 145, Issue 20
Self-energy calculation of the hydrogen atom: Importance of the unbound states
journal, April 2012
- Sakuma, R.; Aryasetiawan, F.
- Physical Review A, Vol. 85, Issue 4
Ground-state properties of simple elements from GW calculations
journal, July 2009
- Kutepov, Andrey; Savrasov, Sergey Y.; Kotliar, Gabriel
- Physical Review B, Vol. 80, Issue 4
Inhomogeneous Electron Gas
journal, March 1973
- Rajagopal, A. K.; Callaway, J.
- Physical Review B, Vol. 7, Issue 5
Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
journal, June 2012
- Betzinger, Markus; Friedrich, Christoph; Görling, Andreas
- Physical Review B, Vol. 85, Issue 24
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
journal, August 2014
- Janthon, Patanachai; Luo, Sijie (Andy); Kozlov, Sergey M.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
journal, July 2006
- Friedrich, Christoph; Schindlmayr, Arno; Blügel, Stefan
- Physical Review B, Vol. 74, Issue 4
One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of Hedin's equations
journal, July 2017
- Kutepov, A. L.; Kotliar, G.
- Physical Review B, Vol. 96, Issue 3
Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results
journal, January 2011
- Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
- Physical Review B, Vol. 83, Issue 4
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
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
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
journal, June 1986
- Perdew, John P.; Yue, Wang
- Physical Review B, Vol. 33, Issue 12
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
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965
- Hedin, Lars
- Physical Review, Vol. 139, Issue 3A
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Density-functional theory for time-dependent systems
journal, January 1987
- Dhara, Asish K.; Ghosh, Swapan K.
- Physical Review A, Vol. 35, Issue 1
Hohenberg-Kohn theorem for time-dependent ensembles
journal, March 1985
- Li, Tie-cheng; Tong, Pei-qing
- Physical Review A, Vol. 31, Issue 3
Self-consistent : All-electron implementation with localized basis functions
journal, August 2013
- Caruso, Fabio; Rinke, Patrick; Ren, Xinguo
- Physical Review B, Vol. 88, Issue 7
Total energy of solids: An exchange and random-phase approximation correlation study
journal, December 2002
- Miyake, T.; Aryasetiawan, F.; Kotani, T.
- Physical Review B, Vol. 66, Issue 24
Accurate Bulk Properties from Approximate Many-Body Techniques
journal, July 2009
- Harl, Judith; Kresse, Georg
- Physical Review Letters, Vol. 103, Issue 5
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
journal, November 2010
- Lebègue, S.; Harl, J.; Gould, Tim
- Physical Review Letters, Vol. 105, Issue 19
Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results
journal, June 2013
- Schimka, Laurids; Gaudoin, René; Klimeš, Jiří
- Physical Review B, Vol. 87, Issue 21
Ground-State Energy of a Many-Fermion System. II
journal, June 1960
- Luttinger, J. M.; Ward, J. C.
- Physical Review, Vol. 118, Issue 5
Conservation Laws and Correlation Functions
journal, October 1961
- Baym, Gordon; Kadanoff, Leo P.
- Physical Review, Vol. 124, Issue 2
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
Band convergence and linearization error correction of all-electron calculations: The extreme case of zinc oxide
journal, February 2011
- Friedrich, Christoph; Müller, Mathias C.; Blügel, Stefan
- Physical Review B, Vol. 83, Issue 8
Erratum: Band convergence and linearization error correction of all-electron calculations: The extreme case of zinc oxide [Phys. Rev. B10.1103/PhysRevB.83.081101 83 , 081101(R) (2011)]
journal, July 2011
- Friedrich, Christoph; Müller, Mathias C.; Blügel, Stefan
- Physical Review B, Vol. 84, Issue 3
with linearized augmented plane waves extended by high-energy local orbitals
journal, March 2016
- Jiang, Hong; Blaha, Peter
- Physical Review B, Vol. 93, Issue 11
Accurate all-electron quasiparticle energies employing the full-potential augmented plane-wave method
journal, July 2016
- Nabok, Dmitrii; Gulans, Andris; Draxl, Claudia
- Physical Review B, Vol. 94, Issue 3
Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy
journal, December 2015
- Betzinger, Markus; Friedrich, Christoph; Görling, Andreas
- Physical Review B, Vol. 92, Issue 24
Electronic structure of Pu and Am metals by self-consistent relativistic method
journal, April 2012
- Kutepov, Andrey; Haule, Kristjan; Savrasov, Sergey Y.
- Physical Review B, Vol. 85, Issue 15
Nonequilibrium Many-Body Theory of Quantum Systems
book, March 2013
- Stefanucci, Gianluca; van Leeuwen, Robert
Quasiparticle self-consistent method: A basis for the independent-particle approximation
journal, October 2007
- Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V.
- Physical Review B, Vol. 76, Issue 16
Efficient linearization of the augmented plane-wave method
journal, October 2001
- Madsen, Georg K. H.; Blaha, Peter; Schwarz, Karlheinz
- Physical Review B, Vol. 64, Issue 19
Ground-state properties of lanthanum: Treatment of extended-core states
journal, March 1991
- Singh, David
- Physical Review B, Vol. 43, Issue 8
Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
journal, October 2016
- Kutepov, Andrey L.
- Physical Review B, Vol. 94, Issue 15
Self-energies in itinerant magnets: A focus on Fe and Ni
journal, January 2017
- Sponza, Lorenzo; Pisanti, Paolo; Vishina, Alena
- Physical Review B, Vol. 95, Issue 4
Self-consistent solution of Hedin's equations: Semiconductors and insulators
journal, May 2017
- Kutepov, Andrey L.
- Physical Review B, Vol. 95, Issue 19
Quasiparticle Self-Consistent Theory
journal, June 2006
- van Schilfgaarde, M.; Kotani, Takao; Faleev, S.
- Physical Review Letters, Vol. 96, Issue 22
Ground State Properties of Simple Elements from GW Calculations
text, January 2009
- Kutepov, Andrey; Savrasov, Sergey Yu.; Kotliar, Gabriel
- arXiv
Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results
text, January 2011
- Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
- arXiv
Electronic structure of Pu and Am metals by self consistent relativistic GW
text, January 2011
- Kutepov, A.; Haule, K.; Savrasov, S. Y.
- arXiv
Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
text, January 2012
- Betzinger, Markus; Friedrich, Christoph; Görling, Andreas
- arXiv
Self-consistent GW: All-electron implementation with localized basis functions
text, January 2013
- Caruso, Fabio; Rinke, Patrick; Ren, Xinguo
- arXiv
Exploring connections between statistical mechanics and Green's functions for realistic systems. Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function
text, January 2016
- Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika
- arXiv
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
text, January 2016
- Kutepov, Andrey L.; Oudovenko, Viktor S.; Kotliar, Gabriel
- arXiv
Self-consistent solution of Hedin's equations: semiconductors/insulators
text, January 2016
- Kutepov, Andrey L.
- arXiv
Quasiparticle Self-Consistent GW Theory
text, January 2005
- van Schilfgaarde, M.; Kotani, T.; Faleev, S.
- arXiv
Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
text, January 2006
- Friedrich, Christoph; Schindlmayr, Arno; Blügel, Stefan
- arXiv
Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
text, January 2006
- Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V.
- arXiv
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Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
journal, February 2018
- Tran, Fabien; Ehsan, Sohaib; Blaha, Peter
- Physical Review Materials, Vol. 2, Issue 2
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
text, January 2017
- Tran, Fabien; Ehsan, Sohaib; Blaha, Peter
- arXiv
Effect of propagator renormalization on the band gap of insulating solids
text, January 2018
- Iskakov, Sergei; Rusakov, Alexander A.; Zgid, Dominika
- arXiv