Benchmark of correlation matrix renormalization method in molecule calculations
Abstract
In this paper, we report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. Finally, the CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree–Fock method.
- Authors:
-
- Qingdao University, Shandong (China)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1498685
- Report Number(s):
- IS-J-9890
Journal ID: ISSN 0953-8984
- Grant/Contract Number:
- AC02-07CH11358; 21773132
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 19; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Benchmark of correlation matrix renormalization method in molecule calculations. United States: N. p., 2019.
Web. doi:10.1088/1361-648X/ab05b3.
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. Benchmark of correlation matrix renormalization method in molecule calculations. United States. https://doi.org/10.1088/1361-648X/ab05b3
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri .
"Benchmark of correlation matrix renormalization method in molecule calculations". United States. https://doi.org/10.1088/1361-648X/ab05b3. https://www.osti.gov/servlets/purl/1498685.
@article{osti_1498685,
title = {Benchmark of correlation matrix renormalization method in molecule calculations},
author = {Zhang, Han and Lu, Wen-Cai and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {In this paper, we report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. Finally, the CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree–Fock method.},
doi = {10.1088/1361-648X/ab05b3},
journal = {Journal of Physics. Condensed Matter},
number = 19,
volume = 31,
place = {United States},
year = {2019},
month = {2}
}
Works referenced in this record:
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982
- Purvis, George D.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 76, Issue 4
Coupled-cluster theory in quantum chemistry
journal, February 2007
- Bartlett, Rodney J.; Musiał, Monika
- Reviews of Modern Physics, Vol. 79, Issue 1
Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011
- Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F.
- Chemical Reviews, Vol. 112, Issue 1
The Construction and Interpretation of Mcscf Wavefunctions
journal, October 1998
- Schmidt, Michael W.; Gordon, Mark S.
- Annual Review of Physical Chemistry, Vol. 49, Issue 1
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
journal, December 2011
- Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely
- Chemical Reviews, Vol. 112, Issue 1
Quantum Monte Carlo and Related Approaches
journal, December 2011
- Austin, Brian M.; Zubarev, Dmitry Yu.; Lester, William A.
- Chemical Reviews, Vol. 112, Issue 1
Sign-Problem-Free Quantum Monte Carlo of the Onset of Antiferromagnetism in Metals
journal, December 2012
- Berg, E.; Metlitski, M. A.; Sachdev, S.
- Science, Vol. 338, Issue 6114
Towards an exact description of electronic wavefunctions in real solids
journal, December 2012
- Booth, George H.; Grüneis, Andreas; Kresse, Georg
- Nature, Vol. 493, Issue 7432
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
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
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
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
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
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
LDA + Gutzwiller method for correlated electron systems
journal, July 2008
- Deng, XiaoYu; Dai, Xi; Fang, Zhong
- EPL (Europhysics Letters), Vol. 83, Issue 3
Self-interaction correction in the method
journal, July 2007
- Seo, Dong-Kyun
- Physical Review B, Vol. 76, Issue 3
Double counting in LDA+DMFT—The example of NiO
journal, July 2010
- Karolak, M.; Ulm, G.; Wehling, T.
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 181, Issue 1
Covalency in transition-metal oxides within all-electron dynamical mean-field theory
journal, August 2014
- Haule, Kristjan; Birol, Turan; Kotliar, Gabriel
- Physical Review B, Vol. 90, Issue 7
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
Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen
journal, February 2018
- Zhao, Xin; Liu, Jun; Yao, Yong-Xin
- Physical Review B, Vol. 97, Issue 7
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
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
Multiband Gutzwiller wave functions for general on-site interactions
journal, March 1998
- Bünemann, J.; Weber, W.; Gebhard, F.
- Physical Review B, Vol. 57, Issue 12
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
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
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
Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10
journal, February 2004
- Lu, W. C.; Wang, C. Z.; Schmidt, M. W.
- The Journal of Chemical Physics, Vol. 120, Issue 6
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
journal, September 2017
- Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions
journal, November 2007
- Bytautas, L.; Matsunaga, N.; Nagata, T.
- The Journal of Chemical Physics, Vol. 127, Issue 20
The description of N 2 and F 2 potential energy surfaces using multireference coupled cluster theory
journal, January 1987
- Laidig, William D.; Saxe, Paul; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 86, Issue 2
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
Potential energy curves for P 2 and P 2 + constructed from a strictly N-representable natural orbital functional
journal, February 2016
- Piris, M.; March, N. H.
- Physics and Chemistry of Liquids, Vol. 54, Issue 6
Seniority number description of potential energy surfaces: Symmetric dissociation of water, N 2 , C 2 , and Be 2
journal, September 2015
- Bytautas, Laimutis; Scuseria, Gustavo E.; Ruedenberg, Klaus
- The Journal of Chemical Physics, Vol. 143, Issue 9
Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods
journal, November 2004
- Abrams, Micah L.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 121, Issue 19
First Principle Calculations of the Potential Energy Curves for Electronic States of the Lithium Dimer
journal, February 2014
- Musiał, Monika; Kucharski, Stanisław A.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 3
Comparison of spectroscopic potentials and an a priori analytical function. The potential energy curve of the ground state of the sodium dimer, X 1Σg+ Na2
journal, March 2004
- Matsunaga, Nikita; Zavitsas, Andreas A.
- The Journal of Chemical Physics, Vol. 120, Issue 12
The electronic spectrum of F 2
journal, July 1976
- Colbourn, E. A.; Dagenais, M.; Douglas, A. E.
- Canadian Journal of Physics, Vol. 54, Issue 13
Theoretical study of the UV photodissociation of Cl2: Potentials, transition moments, extinction coefficients, and Cl * /Cl branching ratio
journal, June 2004
- Kokh, Daria B.; Alekseyev, Aleksey B.; Buenker, Robert J.
- The Journal of Chemical Physics, Vol. 120, Issue 24
The low‐lying states of hydrogen fluoride: Potential energy curves for the x 1 Σ + , 3 Σ + , 3 Π, and 1 Π states
journal, November 1976
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 65, Issue 10
Multiphoton Ionization and Fragmentation of Hydrogen Chloride: A Diatomic Still Good for a Surprise
journal, January 2011
- Maul, Christof; Chichinin, Alexey I.; Gericke, Karl-Heinz
- Journal of Atomic, Molecular, and Optical Physics, Vol. 2011
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Molecular Spectra and Molecular Structure
journal, November 1929
- Garner, W. E.; Lennard-Jones, J. E.
- Nature, Vol. 124, Issue 3133
Molecular Spectra and Molecular Structure
journal, October 1929
- Garner, W. E.; Lennard-Jones, J. E.
- Nature, Vol. 124, Issue 3128
Gutzwiller density functional theory for correlated electron systems
text, January 2007
- Ho, K. M.; Schmalian, J.; Wang, C. Z.
- arXiv
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
text, January 2011
- Yao, Y. X.; Wang, C. Z.; Ho, K. M.
- arXiv
Sign-problem-free quantum Monte Carlo of the onset of antiferromagnetism in metals
text, January 2012
- Berg, Erez; Metlitski, Max A.; Sachdev, Subir
- arXiv
Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
text, January 2013
- Haule, Kristjan; Birol, Turan; Kotliar, Gabriel
- arXiv
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
text, January 2017
- Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic
- arXiv
Multi-band Gutzwiller wave functions for general on-site interactions
text, January 1997
- Bünemann, J.; Weber, W.; Gebhard, F.
- arXiv