AIDFT+U

  • 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.
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AIDFT+U计算DFT+U方法的库仑参数和交换参数。DFT+U基于DFT,但是局域价电子的原子内部库仑和交换相互作用在Hartree-Fock级别做了有效处理。如果有了局域化价电子的平均库仑相互作用(U)和平均交换相互作用(J),DFT+U可以校正DFT的自相互作用误差。这两个参数以前主要靠经验拟合,或者约束DFT计算。而在AIDFT+U程序中,则通过对静电嵌入簇做非限制性Hartree-Fock计算来估计U和J。非限制性Hartree-Fock计算需要在GAMESS中执行。