Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Benchmark of correlation matrix renormalization method in molecule calculations

Journal Article · · Journal of Physics. Condensed Matter
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [2]
  1. Qingdao University, Shandong (China)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
+ Show Author Affiliations

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.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-07CH11358; 21773132
OSTI ID:
1498685
Report Number(s):
IS-J-9890
Journal Information:
Journal of Physics. Condensed Matter, Vol. 31, Issue 19; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

References (65)

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Coupled-cluster theory in quantum chemistry journal February 2007
Multireference Nature of Chemistry: The Coupled-Cluster View journal December 2011
The Construction and Interpretation of Mcscf Wavefunctions journal October 1998
The Configuration Interaction Method: Advances in Highly Correlated Approaches book January 1999
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications journal December 2011
Quantum Monte Carlo and Related Approaches journal December 2011
Sign-Problem-Free Quantum Monte Carlo of the Onset of Antiferromagnetism in Metals journal December 2012
Towards an exact description of electronic wavefunctions in real solids journal December 2012
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
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal January 1997
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Correlated electrons in δ-plutonium within a dynamical mean-field picture journal April 2001
Electronic structure calculations with dynamical mean-field theory journal August 2006
Gutzwiller density functional theory for correlated electron systems journal February 2008
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation journal June 2011
Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications journal February 2009
LDA + Gutzwiller method for correlated electron systems journal July 2008
Efficient implementation of the Gutzwiller variational method journal January 2012
Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface journal January 2010
Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3 journal May 1994
Self-interaction correction in the LDA + U method journal July 2007
Double counting in LDA+DMFT—The example of NiO journal July 2010
Covalency in transition-metal oxides within all-electron dynamical mean-field theory journal August 2014
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory journal November 2015
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules journal September 2016
Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen journal February 2018
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems journal January 2014
Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory journal August 2015
Correlation of Electrons in a Narrow s Band journal March 1965
New Functional Integral Approach to Strongly Correlated Fermi Systems: The Gutzwiller Approximation as a Saddle Point journal September 1986
Multiband Gutzwiller wave functions for general on-site interactions journal March 1998
Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models journal November 2007
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation journal January 1997
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
Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10 journal February 2004
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
  • Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340
journal September 2017
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Projector augmented-wave method journal December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions journal November 2007
The description of N 2 and F 2 potential energy surfaces using multireference coupled cluster theory journal January 1987
Full potential energy curve for N2 by the reduced multireference coupled-cluster method journal August 2008
Potential energy curves for P 2 and P 2 + constructed from a strictly N-representable natural orbital functional journal February 2016
Seniority number description of potential energy surfaces: Symmetric dissociation of water, N 2 , C 2 , and Be 2 journal September 2015
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
First Principle Calculations of the Potential Energy Curves for Electronic States of the Lithium Dimer journal February 2014
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
The electronic spectrum of F 2 journal July 1976
Theoretical study of the UV photodissociation of Cl2: Potentials, transition moments, extinction coefficients, and Cl * /Cl branching ratio journal June 2004
Molecular Spectra and Molecular Structure book January 1979
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
Multiphoton Ionization and Fragmentation of Hydrogen Chloride: A Diatomic Still Good for a Surprise journal January 2011
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
Molecular Spectra and Molecular Structure journal November 1929
Molecular Spectra and Molecular Structure journal October 1929
Gutzwiller density functional theory for correlated electron systems text January 2007
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation text January 2011
Sign-problem-free quantum Monte Carlo of the onset of antiferromagnetism in metals text January 2012
Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory text January 2013
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
Self-interaction correction in the LDA+U method text January 2007
Multi-band Gutzwiller wave functions for general on-site interactions text January 1997

Similar Records

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY