Publications (57)
Core Excitations with Excited State Mean Field and Perturbation Theory
Scott M. Garner, Eric Neuscamman
We test the efficacy of excited state mean field theory and its excited-state-specific perturbation theory on the prediction of K-edge positions and X-ray peak separations. We find…
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…
Method-independent cusps for atomic orbitals in quantum Monte Carlo
Trine Kay Quady, Sonja Bumann, Eric Neuscamman
We present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself, and unlike previous cusp corrections, this appr…
Tracking excited states in wave function optimization using density matrices and variational principles
Lan Nguyen Tran, Jacqueline A. R. Shea, Eric Neuscamman
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimizat…
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…
Variation After Response in Quantum Monte Carlo
Eric Neuscamman
We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground state ansatz to relax in…