高志斌
qe 赝势能的选择
2016-3-28 15:15
阅读:4179

A proper choice of pseudopotentials is a pre-requisite for any successful calculation. You should always test pseudopotentials on simple systems before trusting them!



Those that fit your needs in terms of transferability and computational efficiency, for the calculations you want to perform. Choosing good pseudopotentials is an important part of an electronic-structure calculation. Are you sure you really like somebody else do this for you? Please have a look at the various links and resources of the pseudopotential page.



转载本文请联系原作者获取授权,同时请注明本文来自高志斌科学网博客。

链接地址:https://wap.sciencenet.cn/blog-1524047-965568.html?mobile=1

收藏

分享到:

当前推荐数:0
推荐到博客首页
网友评论0 条评论
确定删除指定的回复吗?
确定删除本博文吗?