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Numerical methods for solving stochastic differential equations.

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Molecular Dynamics

Numerical methods for solving stochastic differential equations.

Table of Contents

Progress

Week Summary
8/5 - 8/11 Animations (wiener process). Explored discontinuous ODE's and SDE's.
7/29 - 8/4 Matthews pg. 149 - 153, 156 (numerical methods with holonomic constraints), 161 - 162 (SHAKE and RATTLE), 317 - 319 (constrained Langevin dynamics)
Differential forms: 2-forms, exactness and conservation.
7/22 - 7/28 Matthews pg. 98 - 106 (modified Hamiltonian, Lie derivatives and Poisson brackets), 139 - 144 (implicit schemes), 150 - 153, 281 - 282.
Differential forms: multivariable calculus review, wedge product.
Partial differential equations: introduction, heat equation, explicit scheme.
Estimators, mean error (bias), mean squared error (MSE), strong and weak convergence.
7/15 - 7/21 Applications of rejection sampling and importance sampling, basic Monte Carlo estimation, Markov Chain Monte Carlo (MCMC), Langevin dynamics with harmonic potential, splitting methods.
7/8 - 7/14 On break.
7/1 - 7/7 Topology: introduction to topological spaces (Chapter 1).
Real analysis: continuous functions, metric spaces.
Functional analysis: linear spaces, normed linear spaces.
Lab 5: integrators for SDEs (Euler-Maruyama). Random walk and Wiener process in multiple dimensions.
Differential equations: nondimensionalization.
6/24 - 6/30 Matthews pg. 60 - 70 (Verlet method). Equations of motion.
6/17 - 6/23 Matthews pg. 211 - 258 (chapter 6 review).
6/10 - 6/16 Matthews pg. 216 - 258 (canonical distributions, stochastic differential equations), 407 - 411 (appendix: probability theory).
Ito process.
6/7 - 6/9 Matthews pg. 1 - 7 (introduction), 18 - 28 (N-body problem, Hamiltonian, and flow maps), 44 - 46 (variational equations), 211 - 214 (canonical ensemble).
Stochastic processes and stochastic differential equations.
Matrix calculus.

Textbooks

  • Leimkuhler and Matthews. Molecular Dynamics with Deterministic and Stochastic Methods.

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Numerical methods for solving stochastic differential equations.

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