3 papers
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.…
cond-mat.mes-hall2020
Correlated Energy-Level Alignment Effects Determine Substituent-Tuned Single-Molecule Conductance
Jeffrey A. Ivie, Nathan D. Bamberger, Keshaba N. Parida +7
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship betw…