lammps分子动力学、gromacs分子动力学、与第一性原理vasp
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Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth
2021-07-19 20:46:30 9.29MB DFT VASP 第一性原理
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这是vasp4.6软件包,有代码,有说明文档和一些讲义,代码没有验证过,哪位仁兄下载了验证下。
2019-12-21 20:24:20 15.48MB vasp 第一性原理 仿真 能带
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