RESPACK: An ab initio tool for derivation of effective low-energy model of material
| Autor: | Taichi Kosugi, Takahiro Misawa, Kazuma Nakamura, Mitsuaki Kawamura, Terumasa Tadano, Yuichi Motoyama, Yusuke Nomura, Yoshihide Yoshimoto, Kazuyoshi Yoshimi |
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| Rok vydání: | 2020 |
| Předmět: |
Fortran
Computer science Ab initio General Physics and Astronomy FOS: Physical sciences 01 natural sciences 010305 fluids & plasmas Computational science Matrix (mathematics) Condensed Matter - Strongly Correlated Electrons Software 0103 physical sciences 010306 general physics Many-body perturbation calculation computer.programming_language Wannier function Condensed Matter - Materials Science Basis (linear algebra) Strongly Correlated Electrons (cond-mat.str-el) business.industry Maximally localized Wannier function Materials Science (cond-mat.mtrl-sci) Function (mathematics) Python (programming language) Computational Physics (physics.comp-ph) Effective model derivation from first principles Hardware and Architecture business computer Physics - Computational Physics |
| DOI: | 10.48550/arxiv.2001.02351 |
| Popis: | 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. Comment: 22pages, 18 figures, 16 tables, RESPACK website: https://sites.google.com/view/kazuma7k6r |
| Databáze: | OpenAIRE |
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