Energy drift in reversible time integration

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چکیده

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Energy drift in reversible time integration

Energy drift is commonly observed in reversible integrations of systems of molecular dynamics. We show that this drift can be modelled as a diffusion and that the typical energy error after time T is O( √ T ). PACS numbers: 45.10.−b, 05.45.Pq In simulations of conservative systems, the energy H is usually monitored as a check on the calculation. In symplectic integration of Hamiltonian systems,...

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ژورنال

عنوان ژورنال: Journal of Physics A: Mathematical and General

سال: 2004

ISSN: 0305-4470,1361-6447

DOI: 10.1088/0305-4470/37/45/l01