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.
Berry, and Ivan Kassal
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An oracle-free Trotter-based quantum algorithm for nonadiabatic molecular dynamics achieves circuit depth advantages over QROM architectures and retains T-gate scalability compared to quantum signal processing.
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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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An Oracle-Free Quantum Algorithm for Nonadiabatic Quantum Molecular Dynamics
An oracle-free Trotter-based quantum algorithm for nonadiabatic molecular dynamics achieves circuit depth advantages over QROM architectures and retains T-gate scalability compared to quantum signal processing.