Voice from the RESPACK developer | MateriApps – A Portal Site of Materials Science Simulation – English

RESPACK

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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, and organic compounds. It supports OpenMP / MPI parallelization.

Developer's Voice

Kazuma NAKAMURA (Department of Basic Sciences, Kyushu Institute of Technology)

Future of RESPACK

Although the current version only supports the calculation of the Wannier function and the RPA response function, we plan to support GW calculations and functions of superconducting transition temperature evaluation (electron-phonon coupling, the Coulomb pseudopotential, etc.) in a step-by-step manner. In addition, we will enrich the interface to the mVMC and HΦ codes for supplying transfer and interaction parameters obtained from RESPACK. (2017/10/10)