Documents The eggbox effect: converging the mesh cutoff Objectives - study the convergence of the energy and.....

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…

Documents Javier Junquera

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…

Documents The eggbox effect: converging the mesh cutoff

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…