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


Introductory lecture material


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

We will mostly follow lectures at
My lectures can be downloaded at
Local copy of lectures:

  • 00_Introduction.html
  • 01_Basic_Python.html
  • 02_Numpy.html
  • 03_Scipy.html
  • 04_Scipy_example_Hydrogen_atom.html
  • 05_Atom_in_LDA.html

  • Homeworks:
        Homework 3, solution in Jupyter Notebook form
        Numerov algorithm
        Homework 4, solution in Jupyter Notebook form
         Script for XC potential:
         Total energies from NIST (Energies are given in Hartree's)

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

    Old codes:

  • 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