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Title: First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

Journal Article · · Molecular Physics
ORCiD logo [1]; ORCiD logo [1];  [1];  [2]
  1. Ames Lab., and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., and Iowa State Univ., Ames, IA (United States); Hefei Univ. of Technology (China). Hefei National Lab. for Physical Sciences at Microscale, International Center for Quantum Design of Functional Materials (ICQD) and Synergetic Innovation Center of Quantum Information and Quantum Physics
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We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM method is developed 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. In this conference proceeding, we benchmark the GCGM method with the calculation of excited state potential energy curves of three diatomic molecules, namely H2, N2, and O2. Our calculations demonstrate the flexibility and reasonable accuracy of the method.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1603673
Report Number(s):
IS-J-10173; TRN: US2104149
Journal Information:
Molecular Physics, Vol. 118, Issue 16; ISSN 0026-8976
Publisher:
Taylor & FrancisCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

References (34)

The density-matrix renormalization group in the age of matrix product states journal January 2011
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach journal May 1980
Multiconfigurational Quantum Chemistry book January 2016
Effect of Correlation on the Ferromagnetism of Transition Metals journal March 1963
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians journal June 2015
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems journal January 2014
Electronic origin of the volume collapse in cerium journal February 2015
Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications journal February 2009
Application of Gutzwiller's Variational Method to the Metal-Insulator Transition journal November 1970
First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation journal June 2019
Effect of Correlation on the Ferromagnetism of Transition Metals journal May 1964
Efficient implementation of the Gutzwiller variational method journal January 2012
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Inhomogeneous Electron Gas journal November 1964
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation journal June 2011
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal August 1988
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Real-Time Evolution Using the Density Matrix Renormalization Group journal August 2004
Potential-energy curves for molecular hydrogen and its ions journal December 1970
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal January 1997
Density matrix formulation for quantum renormalization groups journal November 1992
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules journal September 2016
Photodissociation of singlet oxygen in the UV region journal January 2014
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach journal July 1990
Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles journal April 2015
Correlated electrons in δ-plutonium within a dynamical mean-field picture journal April 2001
Gutzwiller density functional theory for correlated electron systems journal February 2008
Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory journal August 2015
Potential energy curves for N2, NO, O2 and corresponding ions journal March 1965
Correlation of Electrons in a Narrow s Band journal March 1965
Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen journal February 2018
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
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965

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74 ATOMIC AND MOLECULAR PHYSICS
correlated electron systems
Gutzwiller wave function
excited states
potential energy curve