290 citations · 399 across the 6 of their papers we have counts for
4 papers · 1 filter
Studying excited-state-specific perturbation theory on the Thiel set
Rachel Clune, Jacqueline A. R. Shea, Tarini Hardikar +2
We explore the performance of a recently-introduced -scaling excited-state-specific second order perturbation theory (ESMP2) on the singlet excitations of the Thiel benchmarki…
An N-scaling excited-state-specific perturbation theory
Rachel Clune, Jacqueline A. R. Shea, Eric Neuscamman
We show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth order Hamiltonian, the cost of a recently-introduced perturbative…
A generalized variational principle with applications to excited state mean field theory
Jacqueline A. R. Shea, Elise Gwin, Eric Neuscamman
We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational…
Size consistent excited states via algorithmic transformations between variational principles
Jacqueline A. R. Shea, Eric Neuscamman
We demonstrate that a broad class of excited state variational principles is not size consistent. In light of this difficulty, we develop and test an approach to excited state opti…