TBPAC

  • 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.
最新版本: 
2007
评分: 
3

简介  
TB的后续版本。用FORTRAN 77编写的紧束缚计算程序,用于含金属原子(Al,Ni,Cu,Pd,Ag,Pt,Au)和碳、氢原子的分子。程序包含了TB 1.0和TB 2.0的功能,并增加了含类Hubbard项的紧束缚(TB+U)和包含组态相互作用的紧束缚(TBCI)。因此,目前程序可以做的计算有:正交和非正交的Slater-Koster紧束缚,消耗能量,正交和非正交的多体紧束缚,含类Hubbard项的紧束缚,以及组态相互作用紧束缚。这些方法支持解析梯度。