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

Abstract

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 $$p$$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. In conclusion, 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.

Authors:

Albrecht, Clelia ^[1]; Klaar, Constanze ^[1]; Pask, John Ernest ^[2]; Schweitzer, Marc Alexander ^[3]; Sukumar, N. ^[4]; Ziegenhagel, Albert ^[1]

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+ Show Author Affiliations

1. Fraunhofer Inst. for Algorithms and Scientific Computing SCAI, Sankt Augustin (Germany)
2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physics Division
3. Fraunhofer Inst. for Algorithms and Scientific Computing SCAI, Sankt Augustin (Germany); Rheinische Friedrich-Wilhelms-Univ., Bonn (Germany)
4. Univ. of California, Davis, CA (United States). Dept. of Civil and Environmental Engineering

Publication Date:

Mon Aug 06 00:00:00 EDT 2018

Research Org.:

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:

USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:

1514802

Alternate Identifier(s):

OSTI ID: 1693685

Report Number(s):

LLNL-JRNL-770095
Journal ID: ISSN 0045-7825; 961500

Grant/Contract Number:  

AC52-07NA27344

Resource Type:

Accepted Manuscript

Journal Name:

Computer Methods in Applied Mechanics and Engineering

Additional Journal Information:

Journal Volume: 342; Journal Issue: C; Journal ID: ISSN 0045-7825

Publisher:

Elsevier

Country of Publication:

United States

Language:

English

Subject:

42 ENGINEERING; Quantum mechanics; Partition of unity method; Bloch boundary conditions; Variational mass lumping; Enrichment functions; Stability