Computational Physics: Some basics of high level programming with examples in Python and C++

Overview

Introductory lecture material

Programming

Basic numerical methods

Methods and Algorithms
Molecular Dynamics
Hartree-Fock method
Density functional theory
Monte Carlo methods
Quantum Monte Carlo methods
Lanczos method
Perturbation theory





  • Programming in Python and SciPy package
  •     Homework 2
        Numerov algorithm
        Homework 3
         Script for XC potential: excor.py
         Total energies from NIST (Energies are given in Hartree's)

         Solution of the H2+ molecule in Python: Lecture notes, code

  • Programming in C++ and Perl
  •     Homework 4
        Homework 5
        Homework 6

    Source code for this part of lectures

  • .emacs file
  • Example of using f2py to generate Mandelbrot set
  • Perl scipt for data-file manipulation, plotting, integration,...
  • Some Python scripts
  • All source codes