Lower bound for solutions to the secular equation in a direct sum of the Sobolev spaces of divided regions

TL;DR

This paper establishes a lower bound for solutions to the secular equation in a Sobolev space framework, extending the Rayleigh-Ritz method to discontinuous basis functions, with applications in solid state physics and electronic eigenvalue problems.

Contribution

It provides a theoretical lower bound for solutions with discontinuous basis functions, generalizing the Rayleigh-Ritz method using Sobolev space properties, independent of specific basis forms.

Findings

Bound reduces to Rayleigh-Ritz case without discontinuity

Difference from Rayleigh-Ritz is bounded by discontinuity degree

Applicable to electronic problems with varying eigenfunction behavior

Abstract

In this paper a lower bound for solutions to the secular equation of the Schr\"odinger equation with basis functions discontinuous on boundaries of divided regions is given. If the functions do not have the discontinuity, the bound reduces to that for the usual Rayleigh-Ritz method. Difference from the usual Rayleigh-Ritz method is bounded by the degree of discontinuity. The result can be regarded as a theoretical basis of the augmented plane wave method for the band structure calculations in solid state physics. The result would be useful also for other electronic eigenvalue problems in which the behavior of the eigenfunction near nuclei is very different from that in the interstitial region, because it allows us to use different basis functions in different regions in contrast with the usual Rayleigh-Ritz method in which we need to use basis functions with inappropriate behaviors in wide regions. The proof is based only on new general results about the Sobolev space, in particular, equivalence of two semi-norms concerned with discontinuity of the functions in a direct sum of the Sobolev spaces. Therefore, the result does not depend on specific forms of basis functions at all. The main ingredient of the proof is an estimate of elements of the orthogonal complement of $H^1_0(\Omega)$ by their boundary values based on a characterization of them as weak solutions to an elliptic equation on a region $\Omega$.