What Makes Molecular Dynamics Work?

DOI10.1137/070683660zbMath1208.37037WikidataQ33567571 ScholiaQ33567571MaRDI QIDQ3558693

Robert D. Skeel

Publication date: 6 May 2010

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: http://europepmc.org/articles/pmc2800798

zbMATH Keywords

perturbation; molecular dynamics; statistical mechanics; symplectic integrator; ergodic; divergence-free

Mathematics Subject Classification ID

82B05: Classical equilibrium statistical mechanics (general)

65L20: Stability and convergence of numerical methods for ordinary differential equations

37N99: Applications of dynamical systems

37J40: Perturbations of finite-dimensional Hamiltonian systems, normal forms, small divisors, KAM theory, Arnol'd diffusion

65Z05: Applications to the sciences

65P10: Numerical methods for Hamiltonian systems including symplectic integrators

37M15: Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems

82C05: Classical dynamic and nonequilibrium statistical mechanics (general)

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