|Instructor: Natalie Holzwarth||Phone:758-5510||Office:300 OPL||e-mail:email@example.com|
These lectures and labs present a brief introduction to computational physics using examples from self-consistent field calculations of the electronic energy and density of various atoms throughout the periodic table. In order to prepare for the assignment, you will need to use ssh or putty to log into deach01.deac.wfu.edu and it will be extremely helpful to load the following old version of win32 in order to access graphics interfaces within the windows environment. (If your machine can boot to linux, the graphics capabilities should be automatic.) In addition, you may find the following files helpful.
Here are some notes and some more notes on some basics of numerical analysis.
Pick at least one of your favorite atoms from the periodic table and run the computer program graphatom ( available on deach01.deac.wfu.edu on /home/natalie/Coursework/atomic/code/graphatom ) to determine:
(Please send email to firstname.lastname@example.org if you have any questions.)
This assignment involves running a molecular dynamics simulation found on deach01.deac.wfu.edu on /home/natalie/Coursework/md/code/md.exe. This program assumes allows you to construct a random arrangement of atoms in a volume. The atoms are assumed to interact with eachother via a simple pairwise force. From the initial atomic arrangement and initial velocities, the program "evolves" the particles according to Newton's laws. At each time step, the coordinates are printed to file which can later be visualized using the program xcrysden. The brief notes may be useful.