Lectures related to Molecular dynamics and integrators

Molecular dynamics under constraints

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Molecular Dynamics Basics

Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.

Molecular Dynamics and Monte Carlo

Covers computational methods for molecular systems at finite temperature, emphasizing stochastic sampling and time evolution simulations.

Sampling the Canonical Ensemble

Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and Maxwell-Boltzmann distribution in molecular dynamics simulations.

Efficient Stochastic Numerical Methods

Explores efficient stochastic numerical methods for modeling and learning, covering topics like the Analytical Engine and kinase inhibitors.

Quantum to Classical Mechanics: Fundamentals

Covers the transition from quantum to classical mechanics, statistical mechanics, Monte Carlo simulations, and molecular dynamics simulations.

Classical Molecular Dynamics: Simulation and Integration Algorithms

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

Path Integral Methods: Efficient Energy Estimators

Covers advanced path integral methods for deriving efficient energy estimators in molecular dynamics simulations.

Car-Parrinello molecular dynamics

Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.

Statistical Physics: Isolated Systems and Entropy

Covers statistical physics, isolated systems, entropy, and the Boltzmann distribution.

Molecular dynamics: Integrating Newton's equations

Explores molecular dynamics, integrating Newton's equations to make atoms move according to interatomic forces.

Path Integral Methods: Convergence and Computational Techniques

Covers path integral methods, focusing on convergence and computational techniques for quantum systems.

Path Integral Methods: Advanced Momentum Estimators

Covers the derivation of path integral estimators for momentum-dependent operators and discusses improvements for statistical convergence in multi-particle systems.

Path integrals and statistical mechanics

Explores path integral methods, partition functions, Trotter factorization, quantum-classical isomorphism, and multidimensional generalization in statistical mechanics.

Statistical Physics IV: Part II

Delves into advanced statistical physics concepts, exploring complex systems behavior and dissipative dynamics.

Efficiency of Sampling: Ergodicity and Autocorrelation Functions

Explores the efficiency of sampling in molecular dynamics, focusing on ergodicity and autocorrelation functions.

Monte Carlo Moves in Simulation

Explores Monte Carlo moves in simulation, including trial moves and biased moves, comparing Monte Carlo with Molecular Dynamics.

Chemical Equilibria and Reactivity

Explores chemical equilibria, entropy, and thermodynamic principles in advanced chemistry.

Canonical Ensemble: Probability Distribution

Explores the probability distribution in the canonical ensemble and the Boltzmann distribution.

Atomistic Computer Modelling of Materials: Simulating and Sampling Log in to Mediaspace to watch this video

Covers simulating and sampling in atomistic computer modelling of materials.