期刊
PHYSICAL REVIEW B
卷 87, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.155148
关键词
-
资金
- DOE BES [DE-FG02-06ER46262]
- US Department of Energy at Lawrence Livermore National Laboratory [DE-AC52-07A27344]
- Lawrence Scholar Program
- Vietnam's National Foundation for Science and Technology Development (NAFOSTED) [103.02-2012.42]
In a recent paper [Nguyen et al., Phys. Rev. B 85, 081101(R) (2012)] we presented an approach to evaluate quasiparticle energies based on the spectral decomposition of the static dielectric matrix. This method does not require the calculation of unoccupied electronic states or the direct diagonalization of large dielectric matrices, and it avoids the use of plasmon-pole models. The numerical accuracy of the approach is controlled by a single parameter, i.e., the number of eigenvectors used in the spectral decomposition of the dielectric matrix. Here we present a comprehensive validation of the method, encompassing calculations of ionization potentials and electron affinities of various molecules and of band gaps for several crystalline and disordered semiconductors. We demonstrate the efficiency of our approach by carrying out GW calculations for systems with several hundred valence electrons. DOI: 10.1103/PhysRevB.87.155148
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据