A few years ago, I wrote a simple Fortran 2003 code to compute
bandstructures using the empirical pseudopotential method, and which
also has basic capabilities to also compute the density of states. It
was just a bit of fun, done in my free time between my Masters and my
PhD, but I was thinking about it the other day and decided to dig up my
old notes and see what was left to implement.
The algorithm of course constructs the matrix equation
H \psi = E \psi
where H depends on the wavevectors k, lattice vectors G, and pseudopotentials, and solves for its eigenvalues and eigenvectors, the eigenvalues being the values of the energy bands at each k, plot-able as
a bandstructure if k is varied along the high symmetry directions.
Sysop: | Keyop |
---|---|
Location: | Huddersfield, West Yorkshire, UK |
Users: | 113 |
Nodes: | 8 (1 / 7) |
Uptime: | 133:26:36 |
Calls: | 2,501 |
Files: | 8,696 |
Messages: | 1,925,604 |