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

Abstract

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.

Authors:
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
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1603673
Report Number(s):
IS-J-10173
Journal ID: ISSN 0026-8976
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 118; Journal Issue: 16; Journal ID: ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; correlated electron systems; Gutzwiller wave function; excited states; potential energy curve

Citation Formats

Ye, Zhuo, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method. United States: N. p., 2020. Web. doi:10.1080/00268976.2020.1734243.
Ye, Zhuo, Yao, Yong-Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method. United States. doi:https://doi.org/10.1080/00268976.2020.1734243
Ye, Zhuo, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Sat . "First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method". United States. doi:https://doi.org/10.1080/00268976.2020.1734243. https://www.osti.gov/servlets/purl/1603673.
@article{osti_1603673,
title = {First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method},
author = {Ye, Zhuo and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {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.},
doi = {10.1080/00268976.2020.1734243},
journal = {Molecular Physics},
number = 16,
volume = 118,
place = {United States},
year = {2020},
month = {2}
}

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Works referenced in this record:

The density-matrix renormalization group in the age of matrix product states
journal, January 2011


The Evaluation of the Collision Matrix
journal, October 1950


A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980


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

  • Ye, Zhuo; Yao, Yong-Xin; Zhao, Xin
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 33
  • DOI: 10.1088/1361-648X/ab2032

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

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Inhomogeneous Electron Gas
journal, November 1964


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
  • DOI: 10.1063/1.455063

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
  • DOI: 10.1103/PhysRevB.44.943

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

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

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

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/RevModPhys.68.13

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
  • DOI: 10.1021/acs.jctc.6b00570

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
  • DOI: 10.1039/c3cp54696a

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
  • DOI: 10.1021/j100377a011

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

  • Savrasov, S. Y.; Kotliar, G.; Abrahams, E.
  • Nature, Vol. 410, Issue 6830
  • DOI: 10.1038/35071035

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

  • Yao, Y. X.; Liu, J.; Liu, C.
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep13478

Potential energy curves for N2, NO, O2 and corresponding ions
journal, March 1965


Correlation of Electrons in a Narrow s Band
journal, March 1965


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
  • DOI: 10.1063/1.1638731

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965