DACAPO

Abstract

This tool performs calculations for Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) exchange-correlations potentials as well as various molecular dynamics calculations. 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. Calculations using dacapo are done using the Atomic Simulation Environment (ASE). <<https://wiki.fysik.dtu.dk/ase/>>