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Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

: Albrecht, Clelia; Klaar, Constanze; Pask, John E.; Schweitzer, Marc Alexander; Sukumar, N.; Ziegenhagel, Albert


Computer methods in applied mechanics and engineering 342 (2018), pp.224-239
ISSN: 0045-7825
ISSN: 0374-2830
Journal Article
Fraunhofer SCAI ()
quantum mechanic; partition of unity method; bloch boundary condition; variational mass lumping; enrichment function; stability

Quantum mechanical calculations require the repeated solution of a Schrödinger equation for the wavefunctions of the system, from which materials properties follow. Recent work has shown the effectiveness of enriched finite element type Galerkin methods at significantly reducing the degrees of freedom required to obtain accurate solutions. However, time to solution has been adversely affected by the need to solve a generalized rather than standard eigenvalue problem and the ill-conditioning of associated system matrices. In this work, we address both issues by proposing a stable and efficient orbital-enriched partition of unity method to solve the Schrödinger boundary-value problem in a parallelepiped unit cell subject to Bloch-periodic boundary conditions. In the proposed partition of unity method, the three-dimensional domain is covered by overlapping patches, with a compactly-supported weight function associated with each patch. A key ingredient in our approach is the use of non-negative weight functions that possess the flat-top property, i.e., each weight function is identically equal to unity over some finite subset of its support. This flat-top property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use ρth degree orthogonal (Legendre) polynomials that ensure ρth order completeness, and in addition include eigenfunctions of the radial Schrödinger equation. Furthermore, we adopt a variational lumping approach to construct a (block-)diagonal overlap matrix that yields a standard eigenvalue problem for which there exist efficient eigensolvers. The accuracy, stability, and efficiency of the proposed method is demonstrated for the Schrödinger equation with a harmonic potential as well as a localized Gaussian potential. We show that the proposed approach delivers optimal rates of convergence in the energy, and the use of orbital enrichment significantly reduces the number of degrees of freedom for a given desired accuracy in the energy eigenvalues while the stability of the enriched approach is fully maintained.