Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
The Bethe–Salpeter equation formalism: From physics to chemistry
The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient
and accurate tool in the ensemble of computational methods available to chemists in order …
and accurate tool in the ensemble of computational methods available to chemists in order …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches?
D Mester, M Kállay - Journal of Chemical Theory and …, 2022 - ACS Publications
The performance of the most recent density functionals is assessed for charge-transfer (CT)
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …
Reference energies for intramolecular charge-transfer excitations
With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …
organic compounds, we provide a series of highly accurate vertical transition energies for …
Going beyond the vertical approximation with time‐dependent density functional theory
Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
Are heptazine-based organic light-emitting diode chromophores thermally activated delayed fluorescence or inverted singlet–triplet systems?
Two chromophores derived from heptazine, HAP-3MF and HAP-3TPA, were synthesized
and tested as emitters in light-emitting diodes (OLEDs) by Adachi and co-workers. Both …
and tested as emitters in light-emitting diodes (OLEDs) by Adachi and co-workers. Both …
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …