Optical absorption in molecular crystals from time-dependent density functional theory
Abstract
Understanding and predicting the optical properties of advanced materials is a crucial aspect of modern optics and optoelectronics. For molecular systems, this is now possible with timedependent density functional theory (TDDFT). However, for solids these calculations usually fail to provide quantitative or even qualitative agreement with experiment and in particular do not describe excitons properly. Recently, we have suggested a novel approach within TDDFT, based on per-system optimal-tuning of a range-separated hybrid functional. This approach has allowed for fully quantitative prediction of the optical properties of molecular complexes, even in notoriously difficult cases such as charge transfer complexes. Here, we propose an extension of the method to molecular solids, based on the introduction of appropriate screening terms, with an emphasis on comprehensive benchmarking, evaluation. If these are successful, we also plan to explore extensions to non-molecular solids.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 23, 2016
- Source ID
- FA95501510290
Entities
People
- Leeor Kronik
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- Weizmann Institute of Science