Development of all-electron first-principles GWΓ code for highly correlated systems

我们已经实现了自洽GW计算的第一性原理程序使用全电子混合基方法。我们进一步改进了程序，在极化函数和自能中加入了一阶顶点修正，并成功地完成了一个真正的GWΓ程序。我们还成功地减少了显着的计算量，通过引入三种等离子体极点模型和投影算子方法。该程序是混合并行MPI + OpenMP和分布式存储器架构。

We have implemented a self-consistent GW calculation in the first-principles program using the all-electron mixed basis approach. We have further improved the program by including the 1st order vertex correction in polarization function and self-energy and succeeded in completing it as a true GWΓ code. We have also succeeded in reducing significantly the amount of computation by introducing three kinds of plasmon-pole model and the projection operator method. The program is hybrid parallelized with MPI + OpenMP and a distributed memory architecture.