Mediaspace scheduled maintenance: Aug 25, 2026 07:00 - 12:00 AM. During this time, videos will be temporarily unavailable. Check status updates.

Home

Course

PHYS-403: Computer simulation of physical systems I

About
Privacy
Disclaimer

Graph Chatbot

Lectures in this course (55)

Constraints in Molecular Dynamics: Introduction

Discusses the importance of freezing fast vibrations in Molecular Dynamics simulations to follow physical phenomena over longer timescales.

Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

Covers the general method and SHAKE algorithm for constraints in Molecular Dynamics.

Classical Molecular Dynamics: Simulation and Integration Algorithms

Explores classical molecular dynamics simulations, integration algorithms, and trajectory accuracy.

Integration Algorithms for Molecular Dynamics

Explores various Verlet algorithms for molecular dynamics simulations, emphasizing accuracy and efficiency.

Verlet and Gear Algorithms

Discusses the Verlet and Gear algorithms for harmonic oscillators, emphasizing stability and performance evaluation.

Molecular Dynamics: Liquid Argon Simulation

Covers the molecular dynamics simulation of liquid argon using Lennard-Jones potential and focuses on equilibration and velocity distribution at equilibrium.

Diffusion Coefficient and Pair Correlation Function

Explains diffusion coefficient, pair correlation function, and their properties.

Diffusion Coefficient: Einstein's Relation

Explores the diffusion coefficient and its relation to mean square displacement.

Velocity Autocorrelation & Diffusion Coefficient

Explains the velocity-velocity autocorrelation function and the Green-Kubo formula for diffusion coefficient.

Computer Simulation of Physical Systems

Explores computer simulation of physical systems, covering topics like differential equations, molecular dynamics, and Monte Carlo integration.

Sampling the Canonical Ensemble

Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and molecular dynamics control of temperature.

Nosé-Hoover Thermostats: Real vs Virtual Variables

Explores Nosé-Hoover thermostats, emphasizing the difference between real and virtual variables.

Notions of Probability: Central Limit Theorem

Covers basic probability theory and the central limit theorem for Gaussian distribution.

Random Number Generators: Basics and Algorithms

Explores random number generators, from true random numbers to pseudo random algorithms, including the modulo generator and advanced techniques.

Random Number Generators: Schrage's Algorithm

Explores Schrage's algorithm for generating random numbers and shift-register generators in computers.

Nonuniform Distributions: Generation Methods

Explores methods for generating nonuniform distributions, including the rejection method of von Neumann and the central limit theorem.

Random Walk and Diffusion

Explores binomial distribution, random walk, and diffusion concepts in a continuous context.

Monte Carlo Integration: Uncorrelated Sampling

Explores Monte Carlo integration through uncorrelated sampling and its error scaling with the number of points used.

Importance Sampling: Change of Variable

Explores importance sampling through a change of variable to speed up Monte Carlo calculations and discusses the impact on stochastic estimates and variance scaling.

Explores correlated sampling, weight functions, Markovian chains, ergodicity, and walkers.

Page 2 of 3