When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors. Körzdörfer, T., Kümmel, S., Marom, N., & Kronik, L. Physical Review B, 79(20):201205, May, 2009.

Paper doi abstract bibtex

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.

@article{korzdorfer_when_2009,
	title = {When to trust photoelectron spectra from {Kohn}-{Sham} eigenvalues: {The} case of organic semiconductors},
	volume = {79},
	shorttitle = {When to trust photoelectron spectra from {Kohn}-{Sham} eigenvalues},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.79.201205},
	doi = {10.1103/PhysRevB.79.201205},
	abstract = {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.},
	number = {20},
	urldate = {2011-05-24},
	journal = {Physical Review B},
	author = {Körzdörfer, T. and Kümmel, S. and Marom, N. and Kronik, L.},
	month = may,
	year = {2009},
	pages = {201205},
}

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