| 查看: 485 | 回复: 2 | ||
huangshp金虫 (小有名气)
|
[求助]
Questions about Relativistic effects in VASP
|
|
In the paper (Ab-Initio Simulations of Materials Using VASP: Density-Functional Theory and Beyond, J Comput Chem 29: 2044–2078, 2008), it states “In the standard mode, VASP performs a fully relativistic calculation for the core-electrons and treats valence electrons in a scalar relativistic approximation.” I am not clear how VASP includes full relativistic effects for core-electrons. what relativistic calculation is VASP performing for the core? Does it use the relativistic K-S equations when solving for the core electrons? Is the scalar relativitic approximation treated for valence electrons via PAW potentil? What approximation is this (e.g. ZORA, IORA, DKn, IOTC, etc.)? |
回复此楼» 猜你喜欢
科研求助
已经有3人回复
-
面上没中，邀请各位路过的虫友分析一下分数
已经有15人回复
-
博士去二本高校当辅导员，如何调整心态？
已经有10人回复
-
面上有专家说实验设备不是我们单位的
已经有6人回复
-
江苏省自然基金 什么时候出结果
已经有6人回复
-
广西大学-广州大学招聘博士后 欢迎广大优秀人才！！！
已经有11人回复
-
闲聊
已经有3人回复
-
两块石头
已经有10人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有15人回复
-
初秋的晨风
已经有6人回复
huangshp
金虫 (小有名气)
- 应助: 3 (幼儿园)
- 金币: 3476.9
- 散金: 2
- 红花: 1
- 帖子: 265
- 在线: 159.6小时
- 虫号: 748725
- 注册: 2009-04-14
- 性别: MM
- 专业: 理论和计算化学
2楼2013-11-20 00:05:26
3楼2013-11-20 00:56:44