WEKO3
アイテム
RESPACK: An ab initio tool for derivation of effective low-energy model of material
http://hdl.handle.net/10228/00008757
http://hdl.handle.net/10228/00008757b85c7d27-114a-443a-92e2-0d15eb3403ed
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
iENERON-2020_75.pdf (1.9 MB)
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| アイテムタイプ | 学術雑誌論文 = Journal Article(1) | |||||||||||||
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| 公開日 | 2022-03-08 | |||||||||||||
| 資源タイプ | ||||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||
| 資源タイプ | journal article | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | RESPACK: An ab initio tool for derivation of effective low-energy model of material | |||||||||||||
| 言語 | ||||||||||||||
| 言語 | eng | |||||||||||||
| 著者 |
中村, 和磨
× 中村, 和磨
WEKO
20202
× Yoshimoto, Yoshihide× Nomura, Yusuke× Tadano, Terumasa× Kawamura, Mitsuaki× Kosugi, Taichi× Yoshimi, Kazuyoshi× Misawae, Takahiro× Motoyama, Yuichi |
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | 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. | |||||||||||||
| 書誌情報 |
Computer Physics Communications 巻 261, p. 107781-1-107781-20, 発行日 2020-12-29 |
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| 出版社 | ||||||||||||||
| 出版者 | Elsevier | |||||||||||||
| DOI | ||||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | https://doi.org/10.1016/j.cpc.2020.107781 | |||||||||||||
| 日本十進分類法 | ||||||||||||||
| 主題Scheme | NDC | |||||||||||||
| 主題 | 421 | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||
| 収録物識別子 | 0010-4655 | |||||||||||||
| 著作権関連情報 | ||||||||||||||
| 権利情報 | Copyright (c) 2020 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | Effective model derivation from first principles | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | Many-body perturbation calculation | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | Maximally localized Wannier function | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | VoR | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||
| 査読の有無 | ||||||||||||||
| 値 | yes | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/100000601_ja.html | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 9692 | |||||||||||||
