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.
Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids
1 Pith paper cite this work, alongside 5 external citations. Polarity classification is still indexing.
1
Pith paper citing it
5
external citations · Pith
abstract
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quantum information applications. We demonstrate a spin-flip approach within the Bethe-Salpeter equation to calculate ground and excited states of open-shell molecules and defected solids. The approach works in periodic boundary conditions without any need for embedding or selection of a subspace. Our benchmark results for the torsion potential-energy surface of ethylene and the optical excitations of the diamond NV$^{-}$ center show excellent agreement with the literature, and a low or moderate level of spin contamination.
fields
cond-mat.str-el 1years
2026 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
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.