GW quasiparticle spectra from occupied states only

被引：162

作者：

Umari, P. ^{[1
]}

Stenuit, Geoffrey ^{[1
]}

Baroni, Stefano ^{[1
,2
]}

机构：

[1] Sincrotrone Trieste, INFM CNR DEMOCRITOS Theory Elettra Grp, I-34012 Trieste, Italy

[2] SISSA, I-34151 Trieste, Italy

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 11期

关键词：

SPACE-TIME METHOD; AB-INITIO CALCULATIONS; PHOTOELECTRON-SPECTRA; ELECTRON-GAS; SYSTEMS; ENERGY;

D O I：

10.1103/PhysRevB.81.115104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We introduce a method that allows for the calculation of quasiparticle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability operator and the self-energy operator through a set of linear response equations, which are solved using a Lanczos-chain algorithm. We first validate our approach by calculating the vertical ionization energies of the benzene molecule and then show its potential by addressing the spectrum of a large molecule such as free-base tetraphenylporphyrin.

引用

页数：5

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