366 citations · 1.2k across the 34 of their papers we have counts for
11 papers · 1 filter
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
Silvie Illésová, Martin Beseda, Saad Yalouz +2
In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within t…
Neutral electronic excitations and derivative discontinuities: An extended -centered ensemble density functional theory perspective
Filip Cernatic, Pierre-François Loos, Bruno Senjean +1
This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent …
Characterization of Excited States in Time-Dependent Density Functional Theory Using Localized Molecular Orbitals
Souloke Sen, Bruno Senjean, Lucas Visscher
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While…
Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
Bruno Senjean, Saad Yalouz, Naoki Nakatani +1
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemi…
Ensemble Density Functional Theory of Neutral and Charged Excitations
Filip Cernatic, Bruno Senjean, Vincent Robert +1
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and -centered ensembl…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field appro…
Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems
Clotilde Marut, Bruno Senjean, Emmanuel Fromager +1
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles
Bruno Senjean, Emmanuel Fromager
Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-fu…
Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory
Bruno Senjean, Erik D. Hedegård, Md. Mehboob Alam +2
The combination of a recently proposed linear interpolation method (LIM) [Senjean et al., Phys. Rev. A 92, 012518 (2015)], which enables the calculation of weight-independent excit…
Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
Bruno Senjean, Stefan Knecht, Hans Jørgen Aa. Jensen +1
Gross-Oliveira-Kohn density functional theory (GOK-DFT) for ensembles is in principle very attractive, but has been hard to use in practice. A novel, practical model based on GOK-D…