11 citations · 20 across the 6 of their papers we have counts for
4 papers · 1 filter
2D-Block Geminals: a non 1-orthogonal and non 0-seniority model with reduced computational complexity
Patrick Cassam-Chenaï, Thomas Perez, Davide Accomasso
We present a new geminal product wave function ansatz where the geminals are not constrained to be strongly orthogonal nor to be of seniority zero. Instead, we introduce weaker ort…
Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method
Patrick Cassam-Chenaï, Gilles Lebeau
We propose to use the eigenfunctions of a one-electron model Hamiltonian to perform electron-nucleus mean field configuration interaction (EN-MFCI) calculations. The potential ener…
Generalization of the concepts of seniority number and ionicity
Thomas Perez, Patrick Cassam-Chenaï
We present generalized versions of the concepts of seniority number and ionicity. These generalized numbers count respectively the partially occupied and fully occupied shells for…
Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method
Patrick Cassam-Chenaï, Giovanni Granucci
The purpose of this letter is to show that a rotation of Hartree-Fock canonical orbitals which minimizes the lowest eigenvalues of a configuration interaction calculation limited t…