DFTB+

  • strict warning: Non-static method view::load() should not be called statically in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/views.module on line 906.
  • strict warning: Declaration of views_handler_argument::init() should be compatible with views_handler::init(&$view, $options) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/handlers/views_handler_argument.inc on line 744.
  • strict warning: Declaration of views_plugin_row::options_validate() should be compatible with views_plugin::options_validate(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
  • strict warning: Declaration of views_plugin_row::options_submit() should be compatible with views_plugin::options_submit(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
作者或出品公司: 
不详
最新版本: 
1.2
评分: 
3

简介
基于密度泛函理论的紧束缚程序。注册后下载。参数文件需要另外注册和下载,见http://www.dftb.org

功能
1. 非SCC和SCC计算:团簇/分子体系;周期体系(任意k点取样,能带结构计算)
2. 可以做l-壳层求解计算
3. 自旋极化计算(共线和非共线自旋)
4. 结构和格点优化
5. 束缚结构优化(直角坐标)
6. 振动频率计算
7. 分子动力学(NVE,NPH,NVT,NPT系综)
8. 色散校正(vdW相互作用)
9. 三阶现场校正(改善氢键)
10.处理f电子
11.LDA+U(DFTB+U)
12.自旋轨道耦合
13.赝自相关校正
14.QM/MM耦合考虑外部点电荷
15.OpenMP并行
16.代码自动测试
17.用户友好,可扩展输入格式(HSD或XML)
18.附加工具产生立方文件,用于显示电荷分布、分子轨道等