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Title: Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.
 [1] ;  [1] ;  [1] ;  [2] ;  [1] ;  [1]
  1. Iowa State Univ., Ames, IA (United States)
  2. Jilin Univ., Changchun (China); Qingdao Univ., Qingdao, Shadong (China)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 2045-2322; srep13478; TRN: US1600367
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS computational chemistry; computational science; electronic properties and materials