Single-reference ab initio methods for the calculation of excited states of large molecules
Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai, DP Tew, NC Handy - Chemical physics letters, 2004 - Elsevier
A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines
the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.[J …
the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.[J …
Eliminating nonradiative decay in Cu (I) emitters:> 99% quantum efficiency and microsecond lifetime
Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …
important role in photocatalysis and energy conversion applications as well as organic light …
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin− bacteriochlorin and bacteriochlorophyll …
It is well-known that time-dependent density functional theory (TDDFT) yields substantial
errors for the excitation energies of charge-transfer (CT) excited states, when approximate …
errors for the excitation energies of charge-transfer (CT) excited states, when approximate …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
The electrostatic attraction between the separated charges in long-range excited charge-
transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a …
transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a …
New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ζ basis set 6-311+ G (d, p)
We have calculated optimal frequency scaling factors for the B3LYP/6-311+ G (d, p) method
for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the …
for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the …
A qualitative index of spatial extent in charge-transfer excitations
With the aim of defining the spatial extent associated to an electronic transition, of particular
relevance in the case of charge-transfer (CT) excitations, a new index, evaluated only from …
relevance in the case of charge-transfer (CT) excitations, a new index, evaluated only from …
Excitation energies in density functional theory: An evaluation and a diagnostic test
Electronic excitation energies are determined using the CAM-B3LYP Coulomb-attenuated
functional [T. Yanai et al Chem. Phys. Lett. 393, 51 (2004)], together with a standard …
functional [T. Yanai et al Chem. Phys. Lett. 393, 51 (2004)], together with a standard …