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physics.chem-ph2025
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…
physics.chem-ph2025
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…