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},
}
Downloads: 0
{"_id":"kx3WhDwJW3b2W4P2q","bibbaseid":"krzdrfer-kmmel-marom-kronik-whentotrustphotoelectronspectrafromkohnshameigenvaluesthecaseoforganicsemiconductors-2009","author_short":["Körzdörfer, T.","Kümmel, S.","Marom, N.","Kronik, L."],"bibdata":{"bibtype":"article","type":"article","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":[{"propositions":[],"lastnames":["Körzdörfer"],"firstnames":["T."],"suffixes":[]},{"propositions":[],"lastnames":["Kümmel"],"firstnames":["S."],"suffixes":[]},{"propositions":[],"lastnames":["Marom"],"firstnames":["N."],"suffixes":[]},{"propositions":[],"lastnames":["Kronik"],"firstnames":["L."],"suffixes":[]}],"month":"May","year":"2009","pages":"201205","bibtex":"@article{korzdorfer_when_2009,\n\ttitle = {When to trust photoelectron spectra from {Kohn}-{Sham} eigenvalues: {The} case of organic semiconductors},\n\tvolume = {79},\n\tshorttitle = {When to trust photoelectron spectra from {Kohn}-{Sham} eigenvalues},\n\turl = {http://link.aps.org/doi/10.1103/PhysRevB.79.201205},\n\tdoi = {10.1103/PhysRevB.79.201205},\n\tabstract = {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.},\n\tnumber = {20},\n\turldate = {2011-05-24},\n\tjournal = {Physical Review B},\n\tauthor = {Körzdörfer, T. and Kümmel, S. and Marom, N. and Kronik, L.},\n\tmonth = may,\n\tyear = {2009},\n\tpages = {201205},\n}\n\n\n\n","author_short":["Körzdörfer, T.","Kümmel, S.","Marom, N.","Kronik, L."],"key":"korzdorfer_when_2009","id":"korzdorfer_when_2009","bibbaseid":"krzdrfer-kmmel-marom-kronik-whentotrustphotoelectronspectrafromkohnshameigenvaluesthecaseoforganicsemiconductors-2009","role":"author","urls":{"Paper":"http://link.aps.org/doi/10.1103/PhysRevB.79.201205"},"metadata":{"authorlinks":{}},"html":""},"bibtype":"article","biburl":"https://bibbase.org/zotero/robertorobles","dataSources":["8vvu6PNxwEyxJxvhj"],"keywords":[],"search_terms":["trust","photoelectron","spectra","kohn","sham","eigenvalues","case","organic","semiconductors","körzdörfer","kümmel","marom","kronik"],"title":"When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors","year":2009}