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Computer Methods in Applied Mechanics and Engineering
Volume 196, Issues 37-40, 1 August 2007, Pages 3693-3705
Special Issue Honoring the 80th Birthday of Professor Ivo Babuška
 
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doi:10.1016/j.cma.2006.10.030    How to Cite or Link Using DOI (Opens New Window)
Copyright © 2007 Elsevier B.V. All rights reserved.

Orbital HP-Clouds for solving Schrödinger equation in quantum mechanics

J.S. Chena, Corresponding Author Contact Information, E-mail The Corresponding Author, W. Hua, E-mail The Corresponding Author and M. Pusob, E-mail The Corresponding Author

aDepartment of Civil and Environmental Engineering, University of California, Los Angeles, CA 90095-1593, USA bDepartment of Mechanical Engineering, Lawrence Livermore National Laboratory, Livermore, CA, USA

Received 1 November 2005; 
accepted 30 October 2006. 
Available online 19 March 2007.

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Abstract

Solving Schrödinger equation in quantum mechanics presents a challenging task in numerical methods due to the high order behavior and high dimension characteristics in the wave functions, in addition to the highly coupled nature between wave functions. This work introduces orbital and polynomial enrichment functions to the partition of unity for solution of Schrödinger equation under the framework of HP-Clouds. An intrinsic enrichment of orbital function and extrinsic enrichment of monomial functions are proposed. Due to the employment of higher order basis functions, a higher order stabilized conforming nodal integration is developed. The proposed methods are implemented using the density functional theory for solution of Schrödinger equation. Analysis of several single and multi-electron/nucleus structures demonstrates the effectiveness of the proposed method.

Keywords: Partition of unity; HP-Clouds; Nodal integration; Schrödinger equation; Quantum mechanics

Article Outline

1. Introduction
2. Schrödinger equation in quantum mechanics
3. Orbital HP-Clouds
3.1. Partition of unity
3.2. Intrinsic and extrinsic enrichments
4. Galerkin approximation of Schrödinger equation
4.1. Discretization
4.2. Stabilized conforming nodal integration (SCNI)
4.3. Higher order SCNI (HSCNI)
4.4. Numerical test of HSCNI
4.4.1. Poisson problem
4.4.2. Differential equation with Schrödinger operator
5. Numerical results
5.1. Hydrogen atom
5.2. Hydrogen molecular ion
5.3. Hydrogen molecule
6. Conclusion
Acknowledgements
References












Computer Methods in Applied Mechanics and Engineering
Volume 196, Issues 37-40, 1 August 2007, Pages 3693-3705
Special Issue Honoring the 80th Birthday of Professor Ivo Babuška
 
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