Inelastica:基于SIESTA和TranSIESTA(DFT-NEGF)的运输代码和工具-开源

上传者: 42098251 | 上传时间: 2024-07-24 12:21:34 | 文件大小: 7.23MB | 文件类型: ZIP
注意:Inelastica项目于2018年2月移至https://github.com/tfrederiksen/inelastica/。SIESTA(DFT,量子化学)和TranSIESTA(量子传输)的预处理和后处理工具:(1)计算声子频率,e-ph耦合以及对电导的非弹性贡献(IETS)。 (2)从Python访问Hamiltonian等。 可以在以下MediaWiki页面上找到一些代码文档和安装说明:http://dipc.ehu.es/frederiksen/inelastica/index.php。

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