29 citations · 49 across the 4 of their papers we have counts for
4 papers
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…
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
Stuart Shepard, Ramón Lorenzo Panadés-Barrueta, Saverio Moroni +2
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations.…
Extension of selected configuration interaction for transcorrelated methods
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the rec…