RESPACK: An ab initio tool for derivation of effective low-energy model of material

Kazuma Nakamura; Kazuyoshi Yoshimi; Mitsuaki Kawamura; Taichi Kosugi; Takahiro Misawa; Terumasa Tadano; Yoshihide Yoshimoto; Yuichi Motoyama; Yusuke Nomura

RESPACK: An ab initio tool for derivation of effective low-energy model of material

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arxiv 2001.02351 v1 pith:BBHGYY5Y submitted 2020-01-08 cond-mat.str-el cond-mat.mtrl-sciphysics.comp-ph

Kazuma Nakamura , Yoshihide Yoshimoto , Yusuke Nomura , Terumasa Tadano , Mitsuaki Kawamura , Taichi Kosugi , Kazuyoshi Yoshimi , Takahiro Misawa

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Yuichi Motoyama

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classification cond-mat.str-elcond-mat.mtrl-sciphysics.comp-ph

keywords respackcalculationfunctionsinputinteractionparametersableapproximation

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RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.

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