Coupled Maxwell and time-dependent orbital-free calculations are implemented tested to describe the interaction of electromagnetic waves matter. The currents induced fields predicted by compared density functional very good agreement is found for various systems including jellium sheets, spheres, atomistic icosahedron clusters.

Abstract A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm particularly useful for simulating physical systems considered difficult converge by standard solvers, particular metallic systems. The effectiveness of demonstrated on various applications.