Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 8, Pages 4380-4390Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00484
Keywords
-
Funding
- Austrian Research Promotion Agency through the project ThermOLED [FFG] [848905]
Ask authors/readers for more resources
This work assesses the reliability of different van der Waals (vdW) methods to describe lattice vibrations of molecular crystals in the framework of density functional theory (DFT). To accomplish this task, calculated and experimental lattice phonon Raman spectra of a pool of organic molecular crystals are compared. We show that the many-body dispersion (MBD@rsSCS) van der Waals method of Ambrosetti et al. and the pairwise method of Grimme et al. (D3-BJ) outperform the other tested approaches (i.e., the D2 method of Grimme, the TS method of Tkatchenko and Scheffler, and the nonlocal functional vdW-DF-optPBE of Klimes et al.). For the worse-performing approaches the results could not even be fixed by the introduction of scaling parameters, as commonly used for high-energy intramolecular vibrations. Interestingly, when using the experimentally determined unit cell parameters, DFT calculations using the PBE functional without corrections for long-range vdW interactions provide spectra of similar accuracy as the MBD@rsSCS and D3-BJ simulations.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available