Orbital HP-Clouds for solving Schrodinger equation in quantum mechanics

被引：13
作者：
Chen, J. S. [1 ]
Hu, W.
Puso, M.
机构：
[1] Univ Calif Los Angeles, Dept Civil & Environm Engn, Los Angeles, CA 90095 USA
[2] Lawrence Livermore Natl Lab, Dept Mech Engn, Livermore, CA 95616 USA
来源：
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING | 2007年 / 196卷 / 37-40期
关键词：
partition of unity; HP-Clouds; nodal integration; schrodinger equation; quantum mechanics;
D O I：
10.1016/j.cma.2006.10.030
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Solving Schrodinger 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 Schr6dinger 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 Schr6dinger equation. Analysis of several single and multi-electron/nucleus structures demonstrates the effectiveness of the proposed method. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：3693 / 3705
页数：13
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