VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
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Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.
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Quantum-Classical Hybrid Computation of Electron Transfer in a Cryptochrome Protein via VQE-PDFT and Multiscale Modeling
VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
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Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.