2019/04/10 by Pablo García‐Risueño, Peng Han, García-Risueño, Pablo +3
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #DNA and Nucleic Acid Chemistry #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1904.05385
openalex publication_date 2019/04/10 · openalex created_date 2022/07/29 · openalex updated_date 2026/07/28
The frozen-phonon method, used to calculate electron-phonon coupling effects, requires calculations of the investigated structure using atomic coordinates displaced according to a certain phonon eigenmode. The process of "freezing-in" the specific phonon can bring electronic eigenstates that are energetically close in energy into an anticrossing. This electronic anticrossing effect is, however, unrelated to the wanted electron-phonon coupling, and needs to be removed. We present a procedure how to deal with these problematic anticrossing situations and apply it to the band gap zero-point motion renormalization of sixteen diamondoids and urotropine using different exchange correlation functionals. We find gap renormalizations of diamondoids in the range of 150 - 400 meV and only 62 meV for urotropine due to the lone-pair character of the highest occupied molecular orbital of the latter.