Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics
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DOI: 10.1080/00268976.2021.1923848
Abstract: Extended phase-space isokinetic methods in their deterministic [Minary et al., Phys. Rev. Lett. 93, 150201 (2004)] and stochastic forms [Leimkuhler et al., Mol. Phys. 111, 3579 (2013)] have proved ... read more here.
Keywords: based resonance; time; approach enabling; resonance free ... See more keywords