no code implementations • 4 Mar 2021 • Pierre-François Loos, Massimiliano Comin, Xavier Blase, Denis Jacquemin
In 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 intramolecular charge-transfer transitions occurring in ($\pi$-conjugated) molecular compounds.
Chemical Physics Materials Science Strongly Correlated Electrons Computational Physics
no code implementations • 21 Jan 2021 • Enzo Monino, Pierre-François Loos
Like adiabatic time-dependent density-functional theory (TD-DFT), the Bethe-Salpeter equation (BSE) formalism of many-body perturbation theory, in its static approximation, is "blind" to double (and higher) excitations, which are ubiquitous, for example, in conjugated molecules like polyenes.
Chemical Physics Materials Science Strongly Correlated Electrons Computational Physics
no code implementations • 7 Dec 2020 • Antoine Marie, Hugh G. A. Burton, Pierre-François Loos
We explore the non-Hermitian extension of quantum chemistry in the complex plane and its link with perturbation theory.
Chemical Physics Strongly Correlated Electrons Computational Physics Quantum Physics
no code implementations • 30 Aug 2020 • Juliette Authier, Pierre-François Loos
We discuss the physical properties and accuracy of three distinct dynamical (ie, frequency-dependent) kernels for the computation of optical excitations within linear response theory: i) an a priori built kernel inspired by the dressed time-dependent density-functional theory (TDDFT) kernel proposed by Maitra and coworkers, ii) the dynamical kernel stemming from the Bethe-Salpeter equation (BSE) formalism derived originally by Strinati , and iii) the second-order BSE kernel derived by Yang and coworkers .
Chemical Physics Materials Science Strongly Correlated Electrons Computational Physics
no code implementations • 25 Aug 2020 • Pierre-François Loos, Yann Damour, Anthony Scemama
Following the recent work of Eriksen et al. [arXiv:2008. 02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis.
Chemical Physics Materials Science Strongly Correlated Electrons Computational Physics
1 code implementation • 21 Feb 2019 • Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama
The sCI method implemented in \textsc{Quantum Package} is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction.
Computational Physics Strongly Correlated Electrons Atomic Physics Chemical Physics
