RESPACK software to derive ab initio effective low-energy Hamiltonians and its extension to treat materials with strong spin-orbit interaction.

ORAL

Abstract

RESPACK [1] is an open source library that allows to calculate electron correlation effects and to derive effective low-energy Hamiltonians starting from the density functional theory (DFT). The downfolding to low-energy Hamiltonians is achieved by combining maximally localized Wannier functions [2] and full (or constrained) random phase approximation. It can be interfaced with both Quantum ESPRESSO [3] and xTAPP [4]. Here, we present an extension of RESPACK to treat materials with strong spin orbit effects and application to various test materials.
[1] https://sites.google.com/view/kazuma7k6r
[2] N. Marzari et al. Rev. Mod. Phys. 84, 1419 (2012)
[3] www.quantum-espresso.org
[4] http://xtapp.cp.is.s.u-tokyo.ac.jp/

*This work was supported by Fonds de recherche du Québec - Nature et technologies (FRQNT) and by a Grant-in-Aid for Scientific Research(No. 16H06345) from Ministry of Education, Culture, Sports, Science and Technology, Japan

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Presenters

  • Maxime Charlebois

    • Department of Applied Physics, University of Tokyo
    • Institut quantique, RQMP, Université de Sherbrooke. Present address, University of Tokyo, Applied Physics

Authors

  • Maxime Charlebois

    • Department of Applied Physics, University of Tokyo
    • Institut quantique, RQMP, Université de Sherbrooke. Present address, University of Tokyo, Applied Physics

  • Yusuke Nomura

    • Department of Applied Physics, University of Tokyo

  • Yoshihide Yoshimoto

    • Department of Computer Science, University of Tokyo

  • Terumasa Tadano

    • Materials Science, National Institute for Materials Science (NIMS)
    • International Center for Young Scientists, National Institute for Materials Science

  • Masatoshi Imada

    • Department of Applied Physics, University of Tokyo

  • Kazuma Nakamura

    • Quantum Physics Section, Department of Basic Sciences, Kyushu Institute of Technology