39 citations · 283 across the 20 of their papers we have counts for
3 papers · 1 filter
Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
Antoine Marie, Hugh G. A. Burton
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Mu…
Convergence of Møller-Plesset perturbation theory for excited reference states
Diana-Gabriela Oprea, Hugh G. A. Burton
Excited states in molecules can be difficult to investigate and generally require methods that are either computationally expensive or are not universally accurate. Recent research…
Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model
Stijn De Baerdemacker, Amir Ayati, Hugh G. A. Burton +3
We present a mathematical analysis of the spin-constrained Hartree-Fock solutions (CHF) of the 2-site Hubbard model. The analysis sheds light on the spin symmetry breaking process…