32 citations · 64 across the 2 of their papers we have counts for
8 papers
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…
N-centered ensemble density-functional theory for open systems
Bruno Senjean, Emmanuel Fromager
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the orig…
Calculating energy derivatives for quantum chemistry on a quantum computer
T. E. O'Brien, B. Senjean, R. Sagastizabal +5
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of mo…
Projected site-occupation embedding theory
Bruno Senjean
Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density func…
Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory
Bruno Senjean, Naoki Nakatani, Masahisa Tsuchiizu +1
Site-occupation embedding theory (SOET) is an in-principle-exact multi-determinantal extension of density-functional theory for model Hamiltonians. Various extensions of recent dev…