VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
CAS without SCF—Why to Use CASCI and Where to Get the Orbitals
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Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.
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Static Effective Hamiltonians for Molecular Systems through RPA-based downfolding
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.