Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00480
Abstract: A screened-range separated hybrid (SRSH) functional in combination with a polarized continuum model (PCM) was recently implemented within a consistent dielectric polarization treatment. The SRSH-PCM demonstrated excellent agreement of the calculated fundamental orbital gaps with… read more here.
Keywords: state; polarized continuum; state energies; range separated ... See more keywords
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.3.064603
Abstract: We present band structure and optical absorption spectra obtained from density functional theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using a screened range-separated hybrid (SRSH) functional, including spin-orbit coupling, for seven prototypical semiconductors.… read more here.
Keywords: screened range; range separated; theory; density functional ... See more keywords