Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

Zhao, Xin; Liu, Jun; Yao, Yong-Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1103/PhysRevB.97.075142

Title: Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

Journal Article · Tue Jan 23 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.075142· OSTI ID:1422467

Zhao, Xin ^[1]; Liu, Jun ^[2]; Yao, Yong-Xin ^[1]; Wang, Cai-Zhuang ^[1]; Ho, Kai-Ming ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Univ. of Virginia, Charlottesville, VA (United States). Dept. of Physics

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Energy Research Scientific Computing Center (NERSC); USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1422467

Alternate ID(s):: OSTI ID: 1422456; OSTI ID: 1427729

Report Number(s):: IS-J-9602; PRBMDO; TRN: US1801604

Journal Information:: Physical Review B, Vol. 97, Issue 7; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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References (35)

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures Drummond, N. D.; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8794	journal	July 2015
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/PhysRevLett.21.1748	journal	December 1968
Physicists doubt bold report of metallic hydrogen Castelvecchi, Davide Nature, Vol. 542, Issue 7639 https://doi.org/10.1038/nature.2017.21379	journal	February 2017
New Functional Integral Approach to Strongly Correlated Fermi Systems: The Gutzwiller Approximation as a Saddle Point Kotliar, Gabriel; Ruckenstein, Andrei E. Physical Review Letters, Vol. 57, Issue 11 https://doi.org/10.1103/PhysRevLett.57.1362	journal	September 1986
Structure of phase III of solid hydrogen Pickard, Chris J.; Needs, Richard J. Nature Physics, Vol. 3, Issue 7 https://doi.org/10.1038/nphys625	journal	May 2007
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Evidence for a new phase of dense hydrogen above 325 gigapascals Dalladay-Simpson, Philip; Howie, Ross T.; Gregoryanz, Eugene Nature, Vol. 529, Issue 7584 https://doi.org/10.1038/nature16164	journal	January 2016
Multi-band Gutzwiller wave functions for general on-site interactions Bünemann, J.; Weber, W.; Gebhard, F. arXiv https://doi.org/10.48550/arxiv.cond-mat/9712240	text	January 1997
Quantum Mechanics of Many-Electron Systems Dirac, P. A. M. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 123, Issue 792 https://doi.org/10.1098/rspa.1929.0094	journal	April 1929
Mott physics beyond the Brinkman-Rice scenario Wysokiński, Marcin M.; Fabrizio, Michele Physical Review B, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevB.95.161106	journal	April 2017
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 Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic arXiv https://doi.org/10.48550/arxiv.1705.01608	text	January 2017
LDA + Gutzwiller method for correlated electron systems Deng, XiaoYu; Dai, Xi; Fang, Zhong EPL (Europhysics Letters), Vol. 83, Issue 3 https://doi.org/10.1209/0295-5075/83/37008	journal	July 2008
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Ground-State Structures of Atomic Metallic Hydrogen McMahon, Jeffrey M.; Ceperley, David M. Physical Review Letters, Vol. 106, Issue 16 https://doi.org/10.1103/PhysRevLett.106.165302	journal	April 2011
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 Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic Physical Review X, Vol. 7, Issue 3 https://doi.org/10.1103/PhysRevX.7.031059	journal	September 2017
Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.245117	journal	December 2011
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations Chan, T. -L.; Yao, Y. X.; Wang, C. Z. Physical Review B, Vol. 76, Issue 20 https://doi.org/10.1103/PhysRevB.76.205119	journal	November 2007
Emergent Bloch excitations in Mott matter Lanatà, Nicola; Lee, Tsung-Han; Yao, Yong-Xin Physical Review B, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevB.96.195126	journal	November 2017
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules Liu, C.; Liu, J.; Yao, Y. X. Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00570	journal	September 2016
Multiband Gutzwiller wave functions for general on-site interactions Bünemann, J.; Weber, W.; Gebhard, F. Physical Review B, Vol. 57, Issue 12 https://doi.org/10.1103/PhysRevB.57.6896	journal	March 1998
Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models Bünemann, J.; Gebhard, F. Physical Review B, Vol. 76, Issue 19 https://doi.org/10.1103/PhysRevB.76.193104	journal	November 2007
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
Observation of the Wigner-Huntington transition to metallic hydrogen Dias, Ranga P.; Silvera, Isaac F. Science, Vol. 355, Issue 6326 https://doi.org/10.1126/science.aal1579	journal	January 2017
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation Yao, Y. X.; Wang, C. Z.; Ho, K. M. arXiv https://doi.org/10.48550/arxiv.1109.3117	text	January 2011
Correlated electrons in δ-plutonium within a dynamical mean-field picture Savrasov, S. Y.; Kotliar, G.; Abrahams, E. Nature, Vol. 410, Issue 6830 https://doi.org/10.1038/35071035	journal	April 2001
Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro arXiv https://doi.org/10.48550/arxiv.1110.1746	text	January 2011
Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory Yao, Y. X.; Liu, J.; Liu, C. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep13478	journal	August 2015
Gutzwiller density functional theory for correlated electron systems Ho, K. M.; Schmalian, J.; Wang, C. Z. arXiv https://doi.org/10.48550/arxiv.0707.3459	text	January 2007
Structure and bandgap closure in dense hydrogen Johnson, Kurt A.; Ashcroft, N. W. Nature, Vol. 403, Issue 6770 https://doi.org/10.1038/35001024	journal	February 2000
Conductive dense hydrogen Eremets, M. I.; Troyan, I. A. Nature Materials, Vol. 10, Issue 12 https://doi.org/10.1038/nmat3175	journal	November 2011
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals Lu, W. C.; Wang, C. Z.; Schmidt, M. W. The Journal of Chemical Physics, Vol. 120, Issue 6 https://doi.org/10.1063/1.1638731	journal	February 2004
H ₂ and ( H ₂ ) ₂ molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters Kądzielawa, Andrzej P.; Bielas, Agata; Acquarone, Marcello New Journal of Physics, Vol. 16, Issue 12 https://doi.org/10.1088/1367-2630/16/12/123022	journal	December 2014

Cited By (1)

Benchmark of correlation matrix renormalization method in molecule calculations Zhang, Han; Lu, Wen-Cai; Yao, Yong-Xin Journal of Physics: Condensed Matter, Vol. 31, Issue 19 https://doi.org/10.1088/1361-648x/ab05b3	journal	March 2019