Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials. The program performs self-consistent calculations for both Local Density Approximation (LDA) and various Generalized Gradient Approximation (GGA) exchange-correlations potentials, using state-of-art iterative algorithms. The code may perform molecular dynamics / structural relaxation simultaneous with solving the Schrodinger equations within density functional theory. The program may be compiled for seriel as well as parallel execution and the code has been ported to many hardware platforms.

Calculations using dacapo are done using the Camp Atomic Simulation Environment (ASE).

Dacapo: Introduction (last edited 2010-10-20 09:11:46 by localhost)