h−P Finite Element Approximation for Full-Potential Electronic Structure Calculations

摘要: The (continuous) finite element approximations of different orders for the computation solution to electronic structures was proposed in some papers and performance these approaches is becoming appreciable now well understood. In this publication, author proposes extend discretization full-potential structure calculations by combining refinement mesh, where most singular with increase degree polynomial regions mostly regular. This combination approximation properties, done an a priori or posteriori manner, well-known generally produce optimal exponential type convergence rate respect number degrees freedom even when singular. analysis performed here sustains property case Hartree-Fock Kohn-Sham problems.