171 citations · 1.2k across the 40 of their papers we have counts for
5 papers · 1 filter
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…
Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies
Diata Traore, Emmanuel Giner, Julien Toulouse
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functi…
Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl
K. Lévêque-Simon, A. Camper, R. Taïeb +3
We present cross sections for the formation of positronium chloride (PsCl) in its ground state from the charge exchange between positronium (Ps) and chloride (Cl) in the range…
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…
Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
César Feniou, Muhammad Hassan, Diata Traoré +3
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reac…