Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem
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Publication:1986389
Abstract: Quantum mechanical calculations require the repeated solution of a Schr"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required to obtain accurate solutions. However, time to solution has been adversely affected by the need to solve a generalized 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 Schr"odinger boundary-value problem in a parallelepiped unit cell subject to Bloch-periodic boundary conditions. In our proposed PUM, the three-dimensional domain is covered by overlapping patches, with a compactly-supported, non-negative weight function, that is identically equal to unity over some finite subset of its support associated with each patch. This so-called flat-top property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use -th degree orthogonal polynomials that ensure -th order completeness, and in addition include eigenfunctions of the radial solution of the Schr"odinger equation. Furthermore, we adopt a variational lumping approach to construct a block-diagonal overlap matrix that yields a standard eigenvalue problem and demonstrate accuracy, stability and efficiency of the method.
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Cites work
- A finite element method for crack growth without remeshing
- A parallel multilevel partition of unity method for elliptic partial differential equations
- A particle-partition of unity method. II: Efficient cover construction and reliable integration
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
- An adaptive hp-version of the multilevel particle-partition of unity method
- An algebraic treatment of essential boundary conditions in the particle-partition of unity method
- Classical and enriched finite element formulations for Bloch-periodic boundary conditions
- Finite element analysis of acoustic scattering
- Generalizations of the finite element method
- scientific article; zbMATH DE number 2128208 (Why is no real title available?)
- scientific article; zbMATH DE number 5346542 (Why is no real title available?)
- scientific article; zbMATH DE number 5719287 (Why is no real title available?)
- scientific article; zbMATH DE number 3438337 (Why is no real title available?)
- scientific article; zbMATH DE number 947512 (Why is no real title available?)
- Orbital HP-clouds for solving Schrödinger equation in quantum mechanics
- PUMA
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Solid state physics.
- Special Finite Element Methods for a Class of Second Order Elliptic Problems with Rough Coefficients
- Stable enrichment and local preconditioning in the particle-partition of unity method
- Stable generalized finite element method (SGFEM)
- The extended/generalized finite element method: An overview of the method and its applications
- The generalized finite element method for Helmholtz equation. II: Effect of choice of handbook functions, error due to absorbing boundary conditions and its assessment
- The generalized finite element method for Helmholtz equation: theory, computation, and open problems
- The partition of unity finite element method: basic theory and applications
- THE PARTITION OF UNITY METHOD
- Variational mass lumping in the partition of unity method
Cited in
(9)- Orbital HP-clouds for solving Schrödinger equation in quantum mechanics
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- Stable and efficient quantum mechanical calculations with PUMA on triclinic lattices
- Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
- Orbital HP-Clouds for Quantum Systems
- On the identification and finite element treatment of macroscopic stress in Kohn-Sham density functional theory
- The partition of unity finite element method for the Schrödinger equation
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