Gap renormalization of molecular crystals from density-functional theory
- 30 August 2013
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 88 (8), 081204
- https://doi.org/10.1103/physrevb.88.081204
Abstract
Fundamental gap renormalization due to electronic polarization is a basic phenomenon in molecular crystals. Despite its ubiquity and importance, all conventional approaches within density-functional theory completely fail to capture it, even qualitatively. Here, we present a new screened range-separated hybrid functional, which, through judicious introduction of the scalar dielectric constant, quantitatively captures polarization-induced gap renormalization, as demonstrated on the prototypical organic molecular crystals of benzene, pentacene, and C. This functional is predictive, as it contains system-specific adjustable parameters that are determined from first principles, rather than from empirical considerations.
Keywords
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