19 citations · 32 across the 2 of their papers we have counts for
3 papers
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…
Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I_3
Marie-Laure Bonnet, Vincent Robert, Masahisa Tsuchiizu +2
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configuratio…