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First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation
Abstract
We introduce a plan that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is shown by evaluating the potential energy curves of spin-singlet N 2 dimer, spin-triplet O 2 dimer, and one-dimensional hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.
- Authors:
-
[1];
[3];
[2];
- Ames Lab., Ames, IA (United States)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1514875
- Report Number(s):
- [IS-J-9939]
[Journal ID: ISSN 0953-8984]
- Grant/Contract Number:
- [AC02-07CH11358]
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- [ Journal Volume: 31; Journal Issue: 33]; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; correlated electron systems; Gutzwiller wave function; potential energy curve
Citation Formats
Ye, Zhuo, Yao, Yong-Xin, Zhao, Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation. United States: N. p., 2019.
Web. doi:10.1088/1361-648X/ab2032.
Ye, Zhuo, Yao, Yong-Xin, Zhao, Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation. United States. doi:10.1088/1361-648X/ab2032.
Ye, Zhuo, Yao, Yong-Xin, Zhao, Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Mon .
"First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation". United States. doi:10.1088/1361-648X/ab2032.
@article{osti_1514875,
title = {First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation},
author = {Ye, Zhuo and Yao, Yong-Xin and Zhao, Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {We introduce a plan that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is shown by evaluating the potential energy curves of spin-singlet N2 dimer, spin-triplet O2 dimer, and one-dimensional hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.},
doi = {10.1088/1361-648X/ab2032},
journal = {Journal of Physics. Condensed Matter},
number = [33],
volume = [31],
place = {United States},
year = {2019},
month = {6}
}
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Works referenced in this record:
Approximation schemes for the study of multi-band Gutzwiller wave functions: Approximation schemes for multi-band Gutzwiller wave functions
journal, August 2016
- Bünemann, Jörg; Linneweber, Thorben; Gebhard, Florian
- physica status solidi (b), Vol. 254, Issue 1
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
journal, June 2015
- Ma, Fengjie; Purwanto, Wirawan; Zhang, Shiwei
- Physical Review Letters, Vol. 114, Issue 22
Dimerization of carbene to ethylene
journal, December 1978
- Cheung, L. M.; Sundberg, K. R.; Ruedenberg, K.
- Journal of the American Chemical Society, Vol. 100, Issue 25
Electronic origin of the volume collapse in cerium
journal, February 2015
- Devaux, N.; Casula, M.; Decremps, F.
- Physical Review B, Vol. 91, Issue 8
Comparative study of the electronic and magnetic properties of BaFe As and BaMn As using the Gutzwiller approximation
journal, December 2011
- Yao, Y. X.; Schmalian, J.; Wang, C. Z.
- Physical Review B, Vol. 84, Issue 24
Generalized Gutzwiller method for n⩾2 correlated bands: First-order metal-insulator transitions
journal, February 1997
- Bünemann, J.; Weber, W.
- Physical Review B, Vol. 55, Issue 7
Application of Gutzwiller's Variational Method to the Metal-Insulator Transition
journal, November 1970
- Brinkman, W. F.; Rice, T. M.
- Physical Review B, Vol. 2, Issue 10
Ground-state properties of correlated fermions: Exact analytic results for the Gutzwiller wave function
journal, July 1987
- Metzner, Walter; Vollhardt, Dieter
- Physical Review Letters, Vol. 59, Issue 1
Effect of Correlation on the Ferromagnetism of Transition Metals
journal, May 1964
- Gutzwiller, Martin C.
- Physical Review, Vol. 134, Issue 4A
Normal : an almost localized Fermi liquid
journal, January 1984
- Vollhardt, Dieter
- Reviews of Modern Physics, Vol. 56, Issue 1
Gutzwiller Approximation for Antiferromagnetism in Hubbard Model
journal, February 1975
- Ogawa, T.; Kanda, K.; Matsubara, T.
- Progress of Theoretical Physics, Vol. 53, Issue 3
Efficient implementation of the Gutzwiller variational method
journal, January 2012
- Lanatà, Nicola; Strand, Hugo U. R.; Dai, Xi
- Physical Review B, Vol. 85, Issue 3
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988
- Olsen, Jeppe; Roos, Björn O.; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 89, Issue 4
Correlated Topological Insulators with Mixed Valence
journal, February 2013
- Lu, Feng; Zhao, JianZhou; Weng, Hongming
- Physical Review Letters, Vol. 110, Issue 9
Real-Time Evolution Using the Density Matrix Renormalization Group
journal, August 2004
- White, Steven R.; Feiguin, Adrian E.
- Physical Review Letters, Vol. 93, Issue 7
Correlated geminal wave function for molecules: An efficient resonating valence bond approach
journal, October 2004
- Casula, Michele; Attaccalite, Claudio; Sorella, Sandro
- The Journal of Chemical Physics, Vol. 121, Issue 15
Many-Body Problem with Strong Forces
journal, June 1955
- Jastrow, Robert
- Physical Review, Vol. 98, Issue 5
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
Density matrix formulation for quantum renormalization groups
journal, November 1992
- White, Steven R.
- Physical Review Letters, Vol. 69, Issue 19
Gutzwiller correlated wave functions in finite dimensions d : A systematic expansion in 1/ d
journal, May 1990
- Gebhard, Florian
- Physical Review B, Vol. 41, Issue 13
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules
journal, September 2016
- Liu, C.; Liu, J.; Yao, Y. X.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 10
Gutzwiller density functional theory: a formal derivation and application to ferromagnetic nickel
journal, September 2014
- Schickling, Tobias; Bünemann, Jörg; Gebhard, Florian
- New Journal of Physics, Vol. 16, Issue 9
Photodissociation of singlet oxygen in the UV region
journal, January 2014
- Farooq, Zahid; Chestakov, Dimitri A.; Yan, Bin
- Physical Chemistry Chemical Physics, Vol. 16, Issue 7
Electronic structure calculations with dynamical mean-field theory
journal, August 2006
- Kotliar, G.; Savrasov, S. Y.; Haule, K.
- Reviews of Modern Physics, Vol. 78, Issue 3
An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data
journal, October 2006
- Le Roy, Robert J.; Huang, Yiye; Jary, Calvin
- The Journal of Chemical Physics, Vol. 125, Issue 16
Full potential energy curve for N2 by the reduced multireference coupled-cluster method
journal, August 2008
- Li, Xiangzhu; Paldus, Josef
- The Journal of Chemical Physics, Vol. 129, Issue 5
Correlated electrons in δ-plutonium within a dynamical mean-field picture
journal, April 2001
- Savrasov, S. Y.; Kotliar, G.; Abrahams, E.
- Nature, Vol. 410, Issue 6830
Gutzwiller density functional theory for correlated electron systems
journal, February 2008
- Ho, K. M.; Schmalian, J.; Wang, C. Z.
- Physical Review B, Vol. 77, Issue 7
Correlation functions for Hubbard-type models: The exact results for the Gutzwiller wave function in one dimension
journal, September 1987
- Gebhard, F.; Vollhardt, D.
- Physical Review Letters, Vol. 59, Issue 13
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal, September 1982
- Ruedenberg, Klaus; Schmidt, Michael W.; Gilbert, Mary M.
- Chemical Physics, Vol. 71, Issue 1
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals
journal, February 2004
- Lu, W. C.; Wang, C. Z.; Schmidt, M. W.
- The Journal of Chemical Physics, Vol. 120, Issue 6
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
The density-matrix renormalization group in the age of matrix product states
journal, January 2011
- Schollwöck, Ulrich
- Annals of Physics, Vol. 326, Issue 1
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
New Functional Integral Approach to Strongly Correlated Fermi Systems: The Gutzwiller Approximation as a Saddle Point
journal, September 1986
- Kotliar, Gabriel; Ruckenstein, Andrei E.
- Physical Review Letters, Vol. 57, Issue 11
Effect of Correlation on the Ferromagnetism of Transition Metals
journal, March 1963
- Gutzwiller, Martin C.
- Physical Review Letters, Vol. 10, Issue 5
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
journal, January 2014
- Yao, Y. X.; Liu, J.; Wang, C. Z.
- Physical Review B, Vol. 89, Issue 4
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
Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications
journal, February 2009
- Deng, XiaoYu; Wang, Lei; Dai, Xi
- Physical Review B, Vol. 79, Issue 7
Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface
journal, January 2010
- Wang, GuangTao; Qian, Yumin; Xu, Gang
- Physical Review Letters, Vol. 104, Issue 4
Gutzwiller description of non-magnetic Mott insulators: Dimer lattice model
journal, October 2007
- Fabrizio, Michele
- Physical Review B, Vol. 76, Issue 16
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
journal, September 2017
- Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic
- Physical Review X, Vol. 7, Issue 3
Correlated Monte Carlo wave functions for the atoms He through Ne
journal, September 1990
- Schmidt, K. E.; Moskowitz, J. W.
- The Journal of Chemical Physics, Vol. 93, Issue 6
Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory
journal, May 2016
- Schickling, Tobias; Bünemann, Jörg; Gebhard, Florian
- Physical Review B, Vol. 93, Issue 20
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
journal, June 2011
- Yao, Y. X.; Wang, C. Z.; Ho, K. M.
- Physical Review B, Vol. 83, Issue 24
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996
- Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
- Reviews of Modern Physics, Vol. 68, Issue 1
Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models
journal, November 2007
- Bünemann, J.; Gebhard, F.
- Physical Review B, Vol. 76, Issue 19
Variational study of Fermi surface deformations in Hubbard models
journal, April 2012
- Bünemann, Jörg; Schickling, Tobias; Gebhard, Florian
- EPL (Europhysics Letters), Vol. 98, Issue 2
Geminal wave functions with Jastrow correlation: A first application to atoms
journal, October 2003
- Casula, Michele; Sorella, Sandro
- The Journal of Chemical Physics, Vol. 119, Issue 13
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990
- Malmqvist, Per Aake.; Rendell, Alistair.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
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
The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition state
journal, November 2013
- Neuscamman, Eric
- The Journal of Chemical Physics, Vol. 139, Issue 19
Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory
journal, August 2015
- Yao, Y. X.; Liu, J.; Liu, C.
- Scientific Reports, Vol. 5, Issue 1
Optimized wave functions for quantum Monte Carlo studies of atoms and solids
journal, April 1996
- Williamson, A. J.; Kenny, S. D.; Rajagopal, G.
- Physical Review B, Vol. 53, Issue 15
Correlation of Electrons in a Narrow Band
journal, March 1965
- Gutzwiller, Martin C.
- Physical Review, Vol. 137, Issue 6A
Antiferromagnetic Ground State in the s -Band Hubbard Model
journal, September 1975
- Florêncio, João; Chao, K. A.
- Physical Review Letters, Vol. 35, Issue 11
Analysis of electron-correlation effects in strongly correlated systems ( N 2 and N 2 + ) by applying the density-matrix renormalization-group method and quantum information theory
journal, February 2018
- Stemmle, Christian; Paulus, Beate; Legeza, Örs
- Physical Review A, Vol. 97, Issue 2