标题： 从占据态得到的GW准粒子谱 显示英文标题

标题： GW quasi-particle spectra from occupied states only

摘要： 我们介绍一种方法，可以在GW近似中计算准粒子谱，同时避免任何对空单电子态的显式引用。 这是通过将不可约极化率算符和自能算符表示为一组线性响应方程，这些方程使用Lanczos链算法求解。 我们首先通过计算苯分子的垂直电离能来验证我们的方法，然后通过研究大分子如自由碱四苯基卟啉的谱来展示其潜力。 显示英文摘要

摘要： We introduce a method that allows for the calculation of quasi-particle 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.