522 citations · 1.9k across the 55 of their papers we have counts for
58 papers
Approximating Hartree-Fock theory via an efficiently local reformulation
Trine Kay Quady, Eric Neuscamman
We explore a reorganized framework for the Hartree Fock equations that allows varying patterns of locality to be imposed on the molecular orbitals while maintaining a highly effici…
Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
Qasim Javed, Harrison Tuckman, Eric Neuscamman
We generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy…
One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory
Conor Bready, Harrison Tuckman, Eric Neuscamman
We derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-bo…
Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo
Trine Kay Quady, Eric Neuscamman
Second order stochastic optimization methods, such as the linear method, couple the updates of different parameters and, in so doing, allow statistical uncertainty in one parameter…
Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
Sonja Bumann, Eric Neuscamman
We investigate an approximate sampling scheme that can significantly reduce the cost scaling of variational Monte Carlo when it is employed to predict the energy differences associ…
Aufbau suppressed coupled cluster as a post-linear-response method
Trine Kay Quady, Harrison Tuckman, Eric Neuscamman
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited…