522 citations · 1.9k across the 55 of their papers we have counts for
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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…
An excitation matched local correlation approach to excited state specific perturbation theory
Rachel Clune, Eric Neuscamman
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched betwe…
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster
Harrison Tuckman, Eric Neuscamman
Modeling charge transfer well can require treating post-excitation orbital relaxations and handling medium to large molecules in realistic environments. By combining a state-specif…