期刊
PHYSICAL REVIEW B
卷 79, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.201205
关键词
band structure; density functional theory; eigenvalues and eigenfunctions; organic semiconductors; photoelectron spectra
资金
- German-Israeli Foundation
- Studienstiftung des Deutschen Volkes
- Gerhard Schmidt Minerva Center for Supra-Molecular Architecture
- Lise Meitner Center for Computational Chemistry
The combination of photoelectron spectroscopy and density functional theory is an important technique for clarifying a material's electronic structure. So far, however, it has been difficult to predict when the spectrum of occupied Kohn-Sham eigenvalues obtained from commonly used (semi-)local functionals bears physical relevance and when not. We demonstrate that a simple criterion based on evaluating each orbital's self-interaction allows prediction of the physical reliability of the eigenvalue spectrum. We further show that a self-interaction correction significantly improves the interpretability of eigenvalues also in difficult cases such as organic semiconductors where (semi-)local functionals fail.
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