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 systems matrices. In this work, we address both issues by proposing a stable and efficient orbital-enriched partition of unity method to solve the Schrödinger boundaryvalue 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 flattop property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use p-th degree orthogonal (Legendre) polynomials that ensure p-th 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.
In this paper, we focus on the dispersion properties of the partition of unity method. To this end, we consider the semi-discretized wave equation and determine the resulting numerical phase and group velocities when using a consistent mass matrix and a lumped mass matrix. Our results clearly show that the vartiational mass lumping approach due to [14] yields comparable dispersion properties than the consistent mass matrix approach. Thus, the lumped mass matrix approach attains very similar accuracy at substantially lower computational cost than the consistent mass matrix in simulations of dynamic behavior
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