When: May 15 – May 26, 2017
Where: Universidade Federal do ABC, Santo André - SP, Brazil
Location lectures, morning (10-12): Auditorium A-111 Santo André
Location hands-on session, afternoon (14-16): Computer rooms L504B and L505B
What To Expect:
This 2-week intensive course aims at senior undergraduate, graduate, and postdoctoral scholars. Attendees will be introduced to:
- the theoretical background of powerful modern molecular dynamics and Monte-Carlo schemes,
- predictive quantum-mechanical approaches such as density functional theory,
- hands-on experience with Python coding, visualization, and running own simulations using freely available open-source software packages.
Morning lectures provide theoretical background and afternoons are for hands-on practice and implementation in computer labs. This combination conveys good understanding of all theoretical approaches. Attendees will develop their own ideas for a toy problem, implement small parts of code if necessary, run simulations, and write a short report on results and obstacles encountered.
Course Description:
This class covers computational techniques for microscopic systems ranging from a few up to millions of atoms. Molecular dynamics provides exciting insight into the dynamic aspect of thermodynamic phase-space averages. Important concepts, such as potential-energy surfaces, classical potentials, and their quantum-mechanical foundation will be outlined. Connections to accurate, computationally expensive methods, e.g. those based on density functional theory will be pointed out. Furthermore, this class covers probabilistic Monte-Carlo techniques, that differ conceptually: The idea of probabilistic integration, Markov-Chain approaches, and Metropolis Monte-Carlo will be presented. Examples for practical applications of the different techniques are discussed throughout.
Schedule
Monday, May 15:
Morning, 10-12 (Lecture): "Statistical Mechanics Review" Afternoon, 14-16 (Hands-on): "Python and Visualization"
Tuesday, May 16:
Morning, 10-12 (Lecture): "Molecular Dynamics" Afternoon, 14-16 (Hands-on): "Statistical Data Analysis"
Wednesday, May 17:
Morning, 10-12 (Lecture): "Potentials in Molecular Dynamics" Afternoon, 14-16 (Hands-on): "Lennard-Jones Molecular Dynamics "
Thursday, May 18:
Morning, 10-12 (Lecture): "Correlations and Thermostats" Afternoon, 14-16 (Hands-on): "Temperature and Structure Factor in Molecular Dynamics"
Friday, May 19:
Morning, 10-12 (Lecture): "Quantum Simulations" Afternoon, 14-16 (Hands-on): "Running LAMMPS (an open-source molecular dynamics package)"
Monday, May 22:
Morning, 10-12 (Lecture): "Probability Tools and Random Number Generators" Afternoon, 14-16 (Hands-on): "Implementing and characterizing a random number generator"
Tuesday, May 23:
Morning, 10-12 (Lecture): "Markov Chains and Metropolis Monte Carlo I" and "Markov Chains and Metropolis Monte Carlo II" Afternoon, 14-16 (Hands-on): "Writing a Monte-Carlo Code"
Wednesday, May 24:
Work on project
Thursday, May 25:
Morning, 10-12 (Lecture): "Directed Monte-Carlo, Kinetic Monte Carlo" Afternoon, 14-16 (Hands-on): Develop and work on project
Friday, May 26:
Morning, 10-12 (Lecture): "Ising Model, Crystal structure search, Free energy" Afternoon, 14-16 (Hands-on): Project presentations/discussions
Interested? Please register!
Go to this web form to sign up and to provide us with some information on your background, which helps us to plan this class: https://goo.gl/forms/furolq2YpBwS11S93
Questions?
Please contact André Schleife (schleife@illinois.edu) or Cedric Rocha Leao (cedric.rocha@ufabc.edu.br)!