Quantum-circuit framework for canonical-ensemble molecular dynamics via KvN wave functions, Langevin decomposition, PITE cosine diffusion with analytic temperature-bias correction, demonstrated on H2 vibrational DOS and TST rate.
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A hybrid quantization scheme enables efficient switching between first- and second-quantization in quantum circuits for molecular systems, claiming up to three orders of magnitude fewer ground-state preparations for 2-RDM measurements.
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End-to-End Molecular Dynamics with a Langevin Thermostat on Quantum Circuits
Quantum-circuit framework for canonical-ensemble molecular dynamics via KvN wave functions, Langevin decomposition, PITE cosine diffusion with analytic temperature-bias correction, demonstrated on H2 vibrational DOS and TST rate.
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Optimizing Quantum Chemistry Simulations with a Hybrid Quantization Scheme
A hybrid quantization scheme enables efficient switching between first- and second-quantization in quantum circuits for molecular systems, claiming up to three orders of magnitude fewer ground-state preparations for 2-RDM measurements.