Boundary conditions for augmented plane wave methods

Details Boundary conditions for augmented plane wave methods Boundary conditions for augmented plane wave methods

2005-03-21

arxiv.org/abs/cond-mat/0503516v1

Physics

Condensed Matter

Other Condensed Matter

5 pages, no figure

Scientific paper

10.1103/PhysRevB.72.085118

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.

Affiliated with

Also associated with

No associations

Rating

Boundary conditions for augmented plane wave methods does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Boundary conditions for augmented plane wave methods, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Boundary conditions for augmented plane wave methods will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-159855