Gutzwiller density functional theory for solid hydrogen calculations

ORAL

Abstract

We have recently proposed a Gutzwiller density functional theory (G-DFT) by innovatively replacing the noninteracting trial wavefunction in Kohn-Sham DFT with the Gutzwiller projected trial wavefunction to explicitly account for correlation effects, which renders a renormalized correlation matrix in the calculation as the key ingredient in our theory. Our approach does not require adjustable Coulomb interaction parameters, nor need of double counting terms present in LDA$+$U and LDA$+$DMFT. Our method has been demonstrated to work well in hydrogen and nitrogen molecule systems. In the presentation we will show its performance on the Hydrogen solid by specifically work out the total energy curves for different phases discussed in the literature, and compare them against the benchmark Quantum Monte Carlo (QMC) calculations.

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Authors

  • Jun Liu

    Ames Laboratory, DOE \& Iowa State University

  • Yongxin Yao

    Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa IA 50011, USA, Ames Laboratory, DOE \& Iowa State University, Ames laboratory--US DOE and Iowa state university

  • Chen Liu

    Ames Laboratory, DOE \& Iowa State University

  • Wencai Lu

    Qingdao University, PRC

  • Cai-Zhuang Wang

    Ames Lab, Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA, Ames Laboratory, DOE \& Iowa State University, Iowa State University, Ames laboratory--US DOE and Iowa State University, Ames Laboratory, Ames Laboratory - U.S. Department of Energy, Iowa State University, Ames Lab, US DOE

  • Kai-Ming Ho

    Ames Lab, Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA, Ames Laboratory, DOE \& Iowa State University, Iowa State University, Ames Laboratory, Ames Laboratory - U.S. Department of Energy, Iowa State University