基本情報
Last Update:2021/03/06
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WIEN2k License
利用環境 | Unix/Linux上で要コンパイル |
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現在アプリ掲載数323件
お問合せ / アプリ掲載依頼Program package for first-principles calculation based on all-electron calculation method and augmented plane-wave basis. This package performs electronic-state calculation such as band calculation of solids, structure optimization, first-principles molecular dynamics, and so on. All-electron method, which treats core electrons, improves accuracy in calculation compared with pseudo-potential method, and enables us to obtain chemical shifts related to core electrons. This payware can be used by making a contract with the developer.
利用環境 | Unix/Linux上で要コンパイル |
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その他 |
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