88 citations · 88 across the 1 of their papers we have counts for
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Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
Yuan Yao, Emmanuel Giner, Junhao Li +2
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory m…
Accurate many-body electronic structure near the basis set limit: application to the chromium dimer
Junhao Li, Yuan Yao, Adam A. Holmes +4
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater d…
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
Zhendong Li, Junhao Li, Nikesh S. Dattani +2
We report that a recent active space model of the nitrogenase FeMo cofactor, proposed in the context of quantum simulations, is not representative of the electronic structure of th…
Fast Semistochastic Heat-Bath Configuration Interaction
Junhao Li, Matt Otten, Adam A Holmes +2
This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate co…