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

Description

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

Abstract

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