This program calculates the electronic energy and density for an atom using density functional theory. For a specified atomic configuration, the optimal electronic wavefuncitions are calculated numerically.

sample run (The symbol --> denotes user input.)

After the run is complete, you should have a number of files in your directory. For example, if you have chosen As, you should have the files:

The "As" energy summary file can be viewed on screen and printed for your records. The data density and wavefunction data files can be ploted on your screen, after you have used the "chmod" command.

Source code

Sample plot

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Last modfied: Thursday, 26-Feb-2004 11:47:22 EST
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