Ensemble variational Monte Carlo with optimized multi-Slater-Jastrow wave functions shows that PBE0 orbitals and state-specific parameter optimization change defect excitation energies by up to 0.5 eV, but finite-size errors remain dominant.
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Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo
Ensemble variational Monte Carlo with optimized multi-Slater-Jastrow wave functions shows that PBE0 orbitals and state-specific parameter optimization change defect excitation energies by up to 0.5 eV, but finite-size errors remain dominant.