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physics.comp-ph2025
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
Stuart Shepard, Anthony Scemama, Saverio Moroni +1
Quantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active to…
physics.comp-ph2022
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
Stuart Shepard, Ramón Lorenzo Panadés-Barrueta, Saverio Moroni +2
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations.…