LAUSR

About LAUSR
Donate
Contact Us

Follow us:

You are not signed in:

Sign Up!


   Articles with "screened range" as a keyword



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 & get
recommendations! 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 & get
recommendations! 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

Accurate point defect energy levels from non-empirical screened range-separated hybrid functionals: The case of native vacancies in ZnO

Sign Up to like & get
recommendations! Published in 2025 at "Physical Review Materials"

DOI: 10.1103/physrevmaterials.9.053806

Abstract: We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect levels… read more here.

Keywords: screened range; hybrid functionals; range separated; non empirical ... See more keywords