| 查看: 1568 | 回复: 0 | ||
[资源]
octopus TDDFT 2.1.0
|
|
octopus is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. octopus project is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation. What's New in This Release: · The complex executable is gone, and all the work is done by the normal (a.k.a. real) executable. · The type of the wavefunctions is selected automatically according to the input file. · Dynamical polarizabities are calculated using linear response theory. · Basic support for full potential all electron species. · The texinfo documentation has been obsoleted and replaced by an online wiki based documentation. download:http://linux.softpedia.com/progD ... Download-10920.html |
回复此楼
找到一些相关的精华帖子，希望有用哦~
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人