Boundary conditions for augmented plane wave methods

Abstract

The augmented plane wave method uses the Rayleigh-Ritz principle for basis functions that are continuous but with discontinuous derivatives and the kinetic energy is written as a pair of gradients rather than as a Laplacian. It is shown here that this procedure is fully justified from the mathematical point of view. The domain of the self-adjoint Hamiltonian, which does not contain functions with discontinuous derivatives, is extended to its form domain, which contains them, and this modifies the form of the kinetic energy. Moreover, it is argued that discontinuous basis functions should be avoided.