1. Basic Concepts of Molecular Dynamics and Monte Carlo Simulations#

In this first set of exercises, you will encounter some basic concepts that are important in molecular dynamics and Monte Carlo simulations. Later in the course, you will be introduced to the underlying formal derivations and relations. This set of exercises considers some general concepts of practical significance, including the link between quantum mechanics and classical mechanics, and a statistical approach to solving certain mathematical problems.

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🎯 Learning goals

Follow the link between classical and quantum models

Learn to compute \(\pi\) using a Monte Carlo approach

Understand how to generate randomness on a computer

📖 Chapter in script

Chapter 1 - From Quantum Mechanics to Classical Mechanics

📚 Resources

Ab initio molecular dynamics: basic theory and advanced methods, Marx & Hutter, p.11-20

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