506 citations · 2.2k across the 24 of their papers we have counts for
24 papers
Orbital Optimization in Selected Configuration Interaction Methods
Yuan Yao, C. J. Umrigar
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states…
Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo
Tyler A. Anderson, C. J. Umrigar
We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo which has much smaller time-step errors than the existing T-moves appro…
Externally corrected CCSD with renormalized perturbative triples (R-ecCCSD(T)) and density matrix renormalization group and selected configuration interaction external sources
Seunghoon Lee, Huanchen Zhai, Sandeep Sharma +2
We investigate the renormalized perturbative triples correction together with the externally corrected coupled-cluster singles and doubles (ecCCSD) method. We take the density matr…
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…
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…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…