3 papers
cond-mat.str-el2026
Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo
Kevin G. Kleiner, Lucas K. Wagner
Using the recently introduced ensemble variational Monte Carlo (VMC), we study optimized wave functions for strongly correlated point defects, including nitrogen-vacancy and silico…
cond-mat.str-el2025
Quantum Monte Carlo assessment of embedding for for strongly correlated defects: interplay between mean-field starting point and interactions
Kevin G. Kleiner, Sonali Joshi, Rohan Joshi +5
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are…
physics.comp-ph2023
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
William A. Wheeler, Kevin G. Kleiner, Lucas K. Wagner
Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A…