Computational Physics - Outline and information
for PHY480, PHY832 and ICCP

Instructor: Phil Duxbury (BPS 4208, duxbury at
TAs: Connor Glosser, Jenni Portman
First lecture: 1-2pm Tuesday Jan. 14 or 1-2pm Wednesday Jan. 15 (choose one) BPS1240

Regular lecture times: 12-1pm Tuesday, 1-2pm Wednesday (same lecture twice) BPS1240
Laboratory times when TAs or lecturer will be there: 12-3pm Tuesday, 1-4pm Wednesday, BPS1240
Additional times when BPS1240 will be open: Thursday 10-12, Friday 10-11pm, 1-2pm
We will add further times as needed.

Coding notes: Read this first!
  • A must read: Programming notes for the ICCP, including brief introduction to coding and unix - mostly Fortran but also some thoughts about other languages
  • Here is a new and improved version of the coding notes by Connor
  • Latex file

    International option (PHY832 students and some PHY480 students)
  • The international option is in collaboration with Technical University Delft (TUDelft) in the Netherlands. In the international option coding may be done in either C++ or Fortran 90, the choice being made by each group of students.
  • Co-instructor for the International option: Prof. Jos Thijssen of TUDelft who will visit with nine dutch students Feb. 1-7.

    Course Outline
    This course emphasises developing Fortran code and using it to simulate several different systems of broad interest in physics. Students may also use C++/python but the coding discussions will mostly be based in Fortran. The main projects are based on the following methods / problems which form the basis of computational physics:
  • Monte Carlo Methods.
  • Molecular Dynamics Methods
  • TBA
  • TBA

    The projects

    Getting to know Fortran:
    To get started you should read the coding notes above and/or do the first two worksheets in the introduction to fortran course. There you will find a summary of Fortran syntax, some examples and a more comprehensive introduction to Fortran 90. A summary of linux commands is also there.

    First Project - Non-ICCP
    MC methods I and Outline of the first project
    MC methods II
    All students need to hand in the computer code they developed to solve this problem. In addition, PHY480 students need to write a report on this project. Your report should be written latex with the figures embedded in the text. Here is a template to use. mclectures1.tex This contains a figure and is called in such a way that the figure needs to be in the same directory as the .tex file. Here is the figure. harding2.jpeg. To create a .pdf file from the .tex file you only need to enter "pdflatex mclecture1.tex" to create a file called mclecture1.pdf. There are many good online introductions to latex. One aspect not required for the first project report is the use of a bibliography file. That will be introduced in the second project report.

    Second project: PHY480, Not-ICCP - MD for Argon - Due April 14th (writeup in .tex, using .bib file)
    Background that you might find useful.
  • Introduction to MD and outline of the second project.
  • A fortran 90 code for MD simulation of two particles in LJ potential
  • A fortran 90 code to generate an fcc lattice
  • A Mathematica code to visualize the fcc lattice
  • More information on the MD project and some useful coding tricks.

    Second Project - ICCP: Due around April 14
    Advanced Monte Carlo Methods:
    The three options are outlined in the lecture notes ICCPProject2.pdf
    More detailed background to the three options will be posted soon.
  • Background to the polymer MC project (Option 1) is given in the
    Polymer physics and algorithms Review
  • Background to the Ising cluster Algorithm project (Option 2) is given in the
    Ising MC paper
  • Background to the Quantum Monte Carlo project (Option 3) is given in the
    Variational QMC lecture notes. Original Scanned Version (large file)

    Third Project - Both PHY480 and ICCP: Due Monday May 5 at 5pm (no extensions as I have to submit grades May 6).
    Here is a summary of the four options available for the third project
    Background for each of the four options is as follows:
  • Tight binding project (Option 1);
    A paper on tight binding for graphene.
    A paper on localization in quantum percolation.
    A paper on localization in the Anderson model. a review of localization
  • The Quantum Spin Chain Problem (Option 2)
  • The Schrodinger Dynamics Problem (Option 3)
  • Lattice Boltzmann (Option 3.5) (this is probably too long for the time available unless Connor helps you a lot)

    Course evaluation

    For each project you will write a report, which contains the objective of the calculations, your code, and the results you generated using your code. These reports constitute 75% of the grade. For PHY480 students there will be a 1 hour final lab exam based on your projects. . These meetings will be held in BPS1240. During your "final" meeting we will discuss your project reports and codes that you hand in, and you will be asked to run your algorithms to illustrate some issues. In addition you will be asked to make relatively minor modifications of your codes to calculate new things. For PHY832 students the final project in Delft will make up the other 25% of your grade.

    Reference materials

  • PHY201 - introduction to fortran. This is the introductory Fortran course. The worksheets have some sample programs.
  • Fortran 90 reference card
  • Here is a more complete summary of Fortran 90 which we shall refer to during the course. It comes from the www site
  • Here is a list of useful unix commands and an introduction to Linux Computing in BPS1240.
  • The worksheets for the PHY201 might be also useful

    Recommended text

  • Computational phyiscs, J.M. Thijssen (Cambridge University Press,1999)

    Other useful books

  • Introduction to computer simulations methods, Second Edition. H. Gould and J. Tobochnik (Addison-Wesley,1996)
  • Molecular modeling for beginners, A Hinchcliffe (Wiley,2003)
  • "An introduction to Fortran 90 for scientific computing", by James M. Ortega.
  • A more advanced book is
    "Fortran 90/95 explained" second edition. by Michael Metcalf and John Reid. Oxford University Press, 1999.
  • A nice (free) online book containing Fortran 77, Fortran 90 and C++ codes for a wide range of useful procedures is Numerical recipes online . They are charging for later editions.

    Some other useful links

    Fortran tutorial
  • Python reference card
  • C++ reference card
    Michael Feig's Lecture notes on biomolecular simulations using CHARMM. Read this to learn how to define the energy functions.
    Review of Monte Carlo Methods for proteins (.pdf file). Read this to learn how to choose the Monte Carlo moves.
    The rational behind force fields
    The CHARMM22 force field for proteins
    Review of simulation methods for macromolecules by Kurt Kremer (.pdf file)

    c++ or f90 - you make the call
    C++ or Fortran for scientific computing
    f90 is better, including efficiency comparisons