excited-state optimization 1hybrid functionals 1quantum defects 1variational monte carlo 1wavefunction parameters 1
From the 1 of 2 linked papers with an AI index.
2 papers
cond-mat.str-el2026
Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo
Kevin G. Kleiner, Lucas K. Wagner
The paper applies ensemble variational Monte Carlo to optimize excited‑state wavefunctions of strongly correlated point defects such as NV and SiV centers in diamond and Fe/Cr impu…
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…