Copyright © 2007 Elsevier B.V. All rights reserved.
Orbital HP-Clouds for solving Schrödinger equation in quantum mechanics
Received 1 November 2005;
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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
- 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
- 5. Numerical results
- 5.1. Hydrogen atom
- 5.2. Hydrogen molecular ion
- 5.3. Hydrogen molecule
- 6. Conclusion
- Acknowledgements
- References






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