Electronic Solvers

CASTEP employs several electronic solvers. The default solver uses a density mixing (DM) algorithm in which the Kohn-Sham equations are solved for a fixed input density, and then a separate density mixing algorithm is used to evolve the density towards the groundstate.

For difficult to converge systems Ensemble Density Functional Theory (EDFT) can be used; this method is extremely robust, but much more computationally demanding than density mixing methods.

For more information on electronic solvers in CASTEP see the following talks from recent Castep workshops:

Electronic Structure, plane-waves and pseudopotentials - Dr Phil Hasnip (York)
Finding the Electronic Ground State - Dr Phil Hasnip (York)

Pseudopotentials Code and Parallelism