JDFTx

  • 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: 
0.99.alpha
评分: 
3

JDFTx是用于联合密度泛函理论(JDFT)的平面波密度泛函代码,在GPL协议下发布,用于研究电子体系从头计算与界面接触环境。JDFTx从早期代码DFT++发展而来,但是用C++11和CUDA几乎全部重写。与大多数其它的电子结构代码不同,JDFTx的总能量最小化计算使用解析的连续能量泛函而不是密度SCF方案。