Strategy for finding a reliable starting point for G(0)W(0) demonstrated for molecules

Article

关键词: PHOTOELECTRON-SPECTROSCOPY;    ELECTRON-GAS;    SPECTRA;    ENERGIES;   

DOI  :  10.1103/PhysRevB.86.041110

来源: SCIE

【 摘 要 】

Many-body perturbation theory in the G(0)W(0) approximation is an increasingly popular tool for calculating electron removal energies and fundamental gaps for molecules and solids. However, the predictive power of G(0)W(0) is limited by its sensitivity to the density functional theory (DFT) starting point. We introduce a nonempirical scheme, which allows us to find a reliable DFT starting point for G(0)W(0) calculations. This is achieved by adapting the amount of Hartree-Fock exchange in a hybrid DFT functional. The G(0)W(0) spectra resulting from this starting point reliably predict experimental photoelectron spectra for a test set of 13 typical organic semiconductor molecules.

【 授权许可】

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