| 查看: 444 | 回复: 2 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
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
接受任何调剂
已经有6人回复
-
22408 312求调剂
已经有26人回复
-
收到复试调剂但是去不了
已经有8人回复
-
260求调剂
已经有5人回复
-
急需调剂
已经有10人回复
-
申博/考博
已经有4人回复
-
化工学硕294分，求导师收留
已经有37人回复
-
求调剂
已经有11人回复
-
一志愿华中农业071010，320求调剂
已经有19人回复
-
304求调剂
已经有7人回复
3楼2013-11-20 00:56:44
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
20