156 citations · 270 across the 5 of their papers we have counts for
5 papers
Riemannian Trust Region Method for Minimization of Fourth Central Moment for Localized Molecular Orbitals
Aliakbar Sepehri, Run R. Li, Mark R. Hoffmann
The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However…
Further Development of iCIPT2 for Strongly Correlated Electrons
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 229…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Iterative Configuration Interaction with Selection
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagon…
Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems
Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik +1
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schrödinger equation to obtain molecular energie…