Correlation matrix renormalization approximation for total energy calculations of correlated electron systems

ORAL

Abstract

The recently introduced correlation matrix renormalization approximation (CMRA) was further developed by adopting a completely factorizable form for the renormalization z-factors, which assumes the validity of the Wick's theorem with respect to Gutzwiller wave function. This approximation (CMR-II) shows better dissociation behavior than the original one (CMR-I) based on the straightforward generalization of the Gutzwiller approximation to two-body interactions. We further improved the performance of CMRA by redefining the z-factors as a function of f(z) in CMR-II, which we call CMR-III. We obtained an analytical expression of f(z) by enforcing the equality in energy functional between CMR-III and full configuration interaction for the benchmark minimal basis H2. We show that CMR-III yields quite good binding energies and dissociation behaviors for various hydrogen clusters with converged basis set. Finally, we apply CMR-III to hydrogen crystal phases and compare the results with quantum Monte Carlo.

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Authors

  • Y.X. Yao

    Iowa State University, Ames Laboratory and Iowa State University

  • C. Liu

    Iowa State University, Ames Laboratory and Iowa State University

  • J. Liu

    Iowa State University, Ames Laboratory and Iowa State University

  • W.C. Lu

    Iowa State University, Jilin University and Qingdao University

  • Cai-Zhuang Wang

    Iowa State University, Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University, Ames Laboratory, Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA

  • Kai-Ming Ho

    Iowa State University, Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University, Ames Laboratory, Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA