activity
20172023
most citedQMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

290 citations · 399 across the 6 of their papers we have counts for

collaborators
Showing 2019Show all

2 papers · 1 filter

physics.chem-ph2019

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…

cond-mat.str-el2019

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…