205 citations · 403 across the 16 of their papers we have counts for
8 papers · 1 filter
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/ and Wave Function Methods
Iryna Knysh, Filippo Lipparini, Aymeric Blondel +4
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, a…
From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
Mauricio Rodríguez-Mayorga, Xavier Blase, Ivan Duchemin +1
We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations on…
Many-body calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
David Amblard, Xavier Blase, Ivan Duchemin
We present a many-body formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab i…
The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
Xavier Blase, Ivan Duchemin, Denis Jacquemin +1
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 orde…
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
Pierre-François Loos, Anthony Scemama, Ivan Duchemin +2
The combination of the many-body Green's function approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent densi…
Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA
Ivan Duchemin, Xavier Blase
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation p…