The Effective Field Configuration Interaction (EFCI) method for electrons and nuclei

Patrick Cassam-Chenaï (1)

1 LJAD - Laboratoire Jean Alexandre Dieudonné

We will present the electron-nucleus effective field configuration interaction method [1], which encompasses as particular cases the best electron-nucleus direct product wave function and the exact full CI electron-nucleus wave function for a given finite basis set. Then, electron-nucleus and electronic correlation energies will be compared quantitatively on dihydrogen isotopologues. It will come out that in the molecular ground state, the electron-electron correlation energy is more important than the electron-nucleus one [2]. [1] P. Cassam-Chenaı̈, B. Suo, W. Liu, Phys. Rev. A. 2015, 92, (012502) [2] P. Cassam-Chenaı̈, B. Suo, W. Liu, Theor. Chem. Account 2017, 136, p.52

Domaines: Chimie théorique et/ou physique; Physique Quantique [quant-ph]

Patrick Cassam-Chenaï. The Effective Field Configuration Interaction (EFCI) method for electrons and nuclei. Third COST MOLIM General Meeting, Apr 2018, Budapest, Hungary. ⟨hal-01906923⟩