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RESPACK

  • Openness:3 ★★★
  • Document quality:2 ★★☆

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials. It is able to calculate the maximally localized Wannier functions, the RPA response functions, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band calculation using norm-conserving pseudopotentials with plane-wave basis sets. Utilities which convert a result of xTAPP or Quantum ESPRESSO to an input for RESPACK are prepared. The software has been used successfully for a wide range of materials such as metals, semiconductors, transition-metal compounds, </ span>and organic compounds. It supports OpenMP / MPI parallelization.

Information
Last Update:2024/06/14

Official site

https://sites.google.com/view/kazuma7k6r

License

GNU GPL v3

Availability
  • Operate in UNIX environment
    • Fortran 90 (such as intel Fortran) and MPI (OpenMPI, intelMPI etc) are required
    • It is desirable to be able to use OpenMP
    • LAPACK
Core Developers
  • Kazuma NAKAMURA (Department of Basic Sciences, Kyushu Institute of Technology)<li>
  • Yoshihide YOSHIMOTO (Department of Computer Science, The University of Tokyo)
  • Yoshiro NOHARA
  • Yusuke NOMURA (Department of Applied Physics, The University of Tokyo)
  • Terumasa TADANO (National Institute for Materials Science)
Target substance/model

Metals,semiconductors,transition metal compounds, organic compounds, etc.
Physical quantities that can be computed

Maximally localized Wannier function (Wannier-interpolation band, real-space Wannier function, onsite-energy and transfer-integral parameters, etc), RPA response function (optical absorption spectrum, electron energy loss function), Frequency-dependent electronic interaction parameters
Methodology

Maximally localized Wannier function, Many-body perturbation theory (RPA, constrained RPA)
Parallelization

Parallel job support (MPI, OpenMP). Confirmation of operation in System B at ISSP, Univ. Tokyo.
Related App
Related keywords
Document
  1. K. Nakamura, Y. Nohara, Y. Yoshimoto, Y. Nomura, Phys. Rev. B 93, 085124 (2016).
  2. K. Nakamura, Y. Yoshimoto, T. Kosugi, R. Arita, M. Imada, J. Phys. Soc. Jpn 78, 083710 (2009).
  3. K. Nakamura, R. Arita, M. Imada, J. Phys. Soc. Jpn 77, 093711 (2008).
  4. Y. Nohara, S. Yamamoto, T. Fujiwara, Phys. Rev. B 79, 195110 (2009).
  5. T. Fujiwara, S. Yamamoto, Y. Ishii, J. Phys. Soc. Jpn. 72, 777 (2003).
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