378 citations · 3.1k across the 72 of their papers we have counts for
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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…