pith. sign in

arxiv: 1605.00338 · v1 · pith:75KKQDBTnew · submitted 2016-05-02 · ❄️ cond-mat.mtrl-sci

A precaution for the hybrid density functional calculation of open-shell systems

classification ❄️ cond-mat.mtrl-sci
keywords calculationsdensityfunctionalhybridopen-shellsystemsaffinitycalculation
0
0 comments X
read the original abstract

We show that a naive treatment of open-shell systems in hybrid density functional calculations ignoring the spin dependence causes significant errors due to a kind of self interaction that is not emerged in spin-dependent calculations. As numerical examples, we compare the results of the LDA, GGA, and PBE0 calculations on the ionization potential and electron affinity of C$_{60}$ molecule and the GGA and HSE calculations on the singly charged monovacancy in crystalline Si.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.