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 …
Tuned range-separated hybrids in density functional theory
We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …
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 …
[BOOK][B] The theory of intermolecular forces
A Stone - 2013 - books.google.com
The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
Time-dependent density functional theory within the Tamm–Dancoff approximation
A computationally simple method for molecular excited states, namely, the Tamm–Dancoff
approximation to time-dependent density functional theory, is proposed and implemented …
approximation to time-dependent density functional theory, is proposed and implemented …
Adiabatic time-dependent density functional methods for excited state properties
F Furche, R Ahlrichs - The Journal of chemical physics, 2002 - pubs.aip.org
There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …
Time-dependent density functional theory for molecules in liquid solutions
A procedure based on the polarizable continuum model (PCM) has been applied to
reproduce solvent effects on electronic spectra in connection with the time-dependent …
reproduce solvent effects on electronic spectra in connection with the time-dependent …
A long-range-corrected time-dependent density functional theory
We apply the long-range correction (LC) scheme for exchange functionals of density
functional theory to time-dependent density functional theory (TDDFT) and examine its …
functional theory to time-dependent density functional theory (TDDFT) and examine its …
[HTML][HTML] Perspective: How good is DFT for water?
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Assessment of a long-range corrected hybrid functional
Common approximate exchange-correlation functionals suffer from self-interaction error,
and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact …
and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact …