48 citations · 157 across the 10 of their papers we have counts for
10 papers
Orthogonally Constrained Orbital Optimization: assessing changes of optimal orbitals for orthogonal multi-reference states
Saad Yalouz, Vincent Robert
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogo…
Modifications of Tanabe-Sugano d diagram induced by radical ligand field: ab initio inspection of a Fe(II)-verdazyl molecular complex
Pablo Roseiro, Saad Yalouz, David J. R. Brook +2
Quantum entanglement between the spin states of a metal centre and radical ligands is suggested in an iron(II) [Fe(dipyvd)] compound (dipyvd = 1-isopropyl-3,5-dipyridil-…
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…
Local density approximation in site-occupation embedding theory
Bruno Senjean, Masahisa Tsuchiizu, Vincent Robert +1
Site-occupation embedding theory (SOET) is a density-functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applic…
Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals
Masahisa Tsuchiizu, Yukiko Omori, Yoshikazu Suzumura +2
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (M…
Multi-Orbital Molecular Compound (TTM-TTP)I_3: Effective Model and Fragment Decomposition
Masahisa Tsuchiizu, Yukiko Omori, Yoshikazu Suzumura +4
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio cal…