First principles modeling with Octopus: massive parallelization towards petaflop computing and more First principles modeling with Octopus: massive parallelization towards…

The eggbox effect: converging the mesh cutoff Objectives - study the convergence of the energy and the forces with respect to the real space grid. System where the tests…

Javier Junquera Code structure: calculation of matrix elements of H and S. Direct diagonalization José M. Soler Most important reference followed in this lecture Goal: solve…

The eggbox effect: converging the mesh cutoff Objectives - study the convergence of the energy and the forces with respect to the real space grid. System where the tests…

First principles modeling with Octopus: massive parallelization towards petaflop computing and more First principles modeling with Octopus: massive parallelization towards…