scientific article; zbMATH DE number 1405381

MaRDI QIDQ4938348zbMATH OpenFDO

Authors Robert D. Skeel

Publication date 23 February 2000

zbMATH Keywords

Hamiltonian systemsintegration schemesmolecular dynamicsmultiple time steppingoperator splittingpost processingstochastic differential equations

Mathematics Subject Classification ID

Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Numerical methods for Hamiltonian systems including symplectic integrators (65P10)

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(22)

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• A semi-analytical approach to molecular dynamics
• Optimal tuning of the hybrid Monte Carlo algorithm
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• LEDDS: portable LBM-DEM simulations on GPUs
• Error estimates between SGD with momentum and underdamped Langevin diffusion
• Computing ergodic limits for Langevin equations

Describes a project that uses

Uses Software

• NAMD

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