Stochastic cluster expansion is extended to excited states by reconstructing energy differences from reduced-rank calculations on a minimal frontier chemical subspace treated exactly plus stochastic sampling of the orbital environment.
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Derives an exact downfolded effective model by integrating out the rest space, states conditions for perturbative truncation, and formally recovers cRPA with corrections.
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Stochastic Cluster Expansion for Excited State Energies
Stochastic cluster expansion is extended to excited states by reconstructing energy differences from reduced-rank calculations on a minimal frontier chemical subspace treated exactly plus stochastic sampling of the orbital environment.
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Exact downfolding and its perturbative approximation
Derives an exact downfolded effective model by integrating out the rest space, states conditions for perturbative truncation, and formally recovers cRPA with corrections.