現在アプリ掲載数323件
お問合せ / アプリ掲載依頼A first principles calculation program using all electron mixture based approach. It targets broad physical systems such as isolated systems, surfaces and interfaces, and crystals, and it calculates all electronic states from core electrons to valence electrons. It deals with calculation methods such as the GW method, and also deals with parallel calculations. It can execute with high accuracy molecular dynamics calculations for electronic excited states based on time dependent density functional theory.
Original licence (open source software)
| 利用環境 | Language: FORTRAN |
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| 開発者 | Kaoru Ohno (School of Engineering Science, Yokohama National University) |
| 対象となる物質・モデル | Clusters, Perovskite alloys, and impurities in semiconductors |
| 手法 | All-electron mixed basis state method, GW approximation, and Bethe–Salpeter equation |
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