Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00520
Abstract: Local hybrid functionals are evaluated in linear-response TDDFT computations for a broad range of excited-state properties including excited-state structures, fluorescence and phosphorescence energies and the vibronic shape of absorption and phosphorescence spectra. Computation of such… read more here.
Keywords: excited state; phosphorescence; hybrid functionals; vibronic spectra ... See more keywords
Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00242
Abstract: The many-body GW approximation, especially the G0W0 method, has been widely used for condensed matter and molecules to calculate quasiparticle energies for ionization, electron attachment, and band gaps. Because G0W0 calculations are well-known to have… read more here.
Keywords: band; hybrid functionals; g0w0 calculations; band gaps ... See more keywords
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00742
Abstract: In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the Gaussian planewave (GPW) density fitting, our… read more here.
Keywords: hybrid functionals; exchange; exact exchange; range ... See more keywords
Born–Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c01231
Abstract: The implementation of an original Born–Oppenheimer molecular dynamics module is presented, which is able to perform simulations of large and complex condensed phase systems for sufficiently long time scales at the level of density functional… read more here.
Keywords: oppenheimer molecular; born oppenheimer; linear combination; hybrid functionals ... See more keywords
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00699
Abstract: Chromophores suitable for singlet fission need to meet specific requirements regarding the relative energies of their S0, S1, and T1 (and T2) electronic states. Accurate quantum-chemical computations of the corresponding energy differences are thus highly… read more here.
Keywords: singlet fission; fission; hybrid functionals; tddft ... 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 & getrecommendations! 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