29 citations · 77 across the 11 of their papers we have counts for
4 papers · 1 filter
Calculation of electron-impact and photo-ionization cross sections of methane using analytical Gaussian integrals
Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approxima…
Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The b…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Bi-orthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valenc…