Publication Date:
2015-08-11
Description:
Author(s): Babak Sadigh, Paul Erhart, and Daniel Åberg We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the polaron wave function and energy, as calculated from the Kohn-Sh… [Phys. Rev. B 92, 075202] Published Mon Aug 10, 2015
Keywords:
Semiconductors I: bulk
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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