On the geometry dependence of tuned‐range separated hybrid functionals
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25868
Abstract: Molecules and materials that absorb and/or emit light form a central part of our daily lives. Consequently, a description of their excited‐state properties plays a crucial role in designing new molecules and materials with enhanced… read more here.
Keywords: description excited; geometry; range separated; geometry dependence ... See more keywords
Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2363-4
Abstract: A range-separated short-range DFT (density functional theory) long-range RPA (random-phase approximation) electron correlation method has been derived that is fully optimised with respect to variations in the orbitals and orbital eigenvalues. The method both exhibits… read more here.
Keywords: correlation method; random phase; range separated; range ... See more keywords
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00086
Abstract: Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT)… read more here.
Keywords: range; triplet; range separated; polarizable continuum ... See more keywords
Electronic structure of multi-component organic molecular materials: Evaluation of range-separated hybrid functionals.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00138
Abstract: Range-separated hybrid (RSH) functionals have become a tool of choice to study the intra- and inter-molecular electronic states in organic materials. These functionals provide the most accurate descriptions of the electronic structure when the range-separation… read more here.
Keywords: range; electronic structure; multi component; range separated ... See more keywords
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00422
Abstract: Our recently presented range-separated (RS) double-hybrid (DH) time-dependent density functional approach [J. Chem. Theory Comput.17, 927 (2021)] is combined with spin-scaling techniques. The proposed spin-component-scaled (SCS) and scaled-opposite-spin (SOS) variants are thoroughly tested for almost… read more here.
Keywords: double hybrid; density functional; theory; separated double ... See more keywords
Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00526
Abstract: The Kohn-Sham delocalization error (DE) is quantified in select uranium compounds for various functionals and shown to correlate with the magnitude of dative ligand donation into the 5f shell. Range separated exchange functionals are reparametrized… read more here.
Keywords: separated exchange; exchange functionals; range separated; excitation spectra ... See more keywords
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
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Physics"
DOI: 10.1063/1.4975321
Abstract: The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory… read more here.
Keywords: range; level alignment; metal; 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