Govoni Marco, Galli Giulia
Institute for Molecular Engineering, The University of Chicago , Chicago, Illinois 60637, United States.
Materials Science Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.
J Chem Theory Comput. 2015 Jun 9;11(6):2680-96. doi: 10.1021/ct500958p. Epub 2015 May 30.
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.
我们展示了对分子、有序和无序固体以及界面的GW计算，该计算采用了一种高效的轮廓变形技术进行频率积分，并且不需要明确评估虚拟电子态，也不需要对介电矩阵求逆。我们还展示了该算法的并行实现，它利用了单粒子格林函数和屏蔽库仑相互作用的可分离表达式。该方法可以从使用半局域或杂化泛函进行的密度泛函理论计算开始使用。我们将新开发的技术应用于对前所未有的大尺寸系统的GW计算，包括含有数千个电子的水/半导体界面。
