Matches in SemOpenAlex for { <https://semopenalex.org/work/W2901380045> ?p ?o ?g. }
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- W2901380045 abstract "Range-separated hybrid (RSH) functionals have been shown to overcome the tendency of traditional density functional theory to underestimate the fundamental orbital gap. More recently, the screened RSH (SRSH) approach has been developed as a means to extend these functionals to address the effect of the electrostatic environment on the fundamental gap. Here, we report a scheme that combines the SRSH formulation with the polarized continuum model (PCM) within a consistent framework for addressing long-range screened electrostatic interactions, which is further improved by optimal tuning (OT). The quantitative predictive power of the new OT-SRSH-PCM scheme is demonstrated by addressing fundamental gaps in thin films of organic semiconducting materials. This is especially impressive as the approach is based on single molecule calculations. We also discuss the advantages of this approach over alternative schemes combining PCM with RSH. In particular, we show that it avoids the well-documented tendency of standard OT to collapse the range separation parameter when performed within a dielectric continuum." @default.
- W2901380045 created "2018-11-29" @default.
- W2901380045 creator A5028116042 @default.
- W2901380045 creator A5029463987 @default.
- W2901380045 creator A5042375063 @default.
- W2901380045 creator A5049904386 @default.
- W2901380045 creator A5054788297 @default.
- W2901380045 date "2018-11-16" @default.
- W2901380045 modified "2023-10-16" @default.
- W2901380045 title "Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals" @default.
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