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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physics.chem-ph 2years
2026 2verdicts
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A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
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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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Low-rank compression of two-electron reduced density matrices
A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.