Dr . Dimitrios Papaconstantopoulos
CSI 787 :
Computational
Materials Science
"Syllabus"
"Grading system"
This Course will cover techniques for calculating the
electronic structure and total
energy of solids both in ordered and disordered phases.
The density Functional
Theory and the Local
Density Approximation will be reviewed.
The following methods will be presented:
-
Plane Wave expansions
-
pseudopotentials
-
augmented plane waves
-
tight-binding Hamiltonians
-
Green's functions and
-
the coherent potential approximation
Programming simplified versions of the above methods will
be required and
instruction of running and interpreting input and output
of existing codes will
be given.
Results for energy bands, densities
of states and total energies in real
systems will
be obtained and analyzed.