scientific article; zbMATH DE number 1405381
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Publication:4938348
zbMATH Open0938.65150MaRDI QIDQ4938348FDOQ4938348
Authors: Robert D. Skeel
Publication date: 23 February 2000
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Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15)
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- Implementation of isotension ensemble in molecular dynamics
- Optimal tuning of the hybrid Monte Carlo algorithm
- Theoretical and numerical comparison of some sampling methods for molecular dynamics
- Higher-order symplectic integration techniques for molecular dynamics problems
- Molecular dynamic simulations of gases using a split-Hamiltonian method
- Data-driven structure-preserving model reduction for stochastic Hamiltonian systems
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- A semi-analytical approach to molecular dynamics
- A survey of shadowing methods for numerical solutions of ordinary differential equations
- Computing ergodic limits for Langevin equations
- Mathscape and molecular integrals
- Efficient molecular dynamics using geodesic integration and solvent-solute splitting
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- A fast mollified impulse method for biomolecular atomistic simulations
- Adaptive multi-stage integrators for optimal energy conservation in molecular simulations
- Palindromic 3-stage splitting integrators, a roadmap
- Energy-momentum conserving integration schemes for molecular dynamics
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