Residential College | false |
Status | 已發表Published |
Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation | |
Bao,Gang1; Hu,Guanghui2,3; Liu,Di4 | |
2016-01-15 | |
Source Publication | Communications in Computational Physics |
ISSN | 1815-2406 |
Volume | 19Issue:1Pages:1-23 |
Abstract | Numerical oscillation of the total energy can be observed when the Kohn- Sham equation is solved by real-space methods to simulate the translational move of an electronic system. Effectively remove or reduce the unphysical oscillation is crucial not only for the optimization of the geometry of the electronic structure, but also for the study of molecular dynamics. In this paper, we study such unphysical oscillation based on the numerical framework in [G. Bao, G. H. Hu, and D. Liu, An h-adaptive finite element solver for the calculations of the electronic structures, Journal of Computational Physics, Volume 231, Issue 14, Pages 4967-4979, 2012], and deliver some numerical methods to constrain such unphysical effect for both pseudopotential and all-electron calculations, including a stabilized cubature strategy for Hamiltonian operator, and an a posteriori error estimator of the finite element methods for Kohn-Sham equation. The numerical results demonstrate the effectiveness of our method on restraining unphysical oscillation of the total energies. |
Keyword | Adaptive Finite Element Methods Kohn-sham Equation Translational Invariance Unstructured Mesh |
DOI | 10.4208/cicp.190115.200715a |
URL | View the original |
Language | 英語English |
WOS ID | WOS:000369088500001 |
Scopus ID | 2-s2.0-84956495731 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | University of Macau |
Corresponding Author | Bao,Gang |
Affiliation | 1.Department of Mathematics,Zhejiang University,Hang Zhou, Zhejiang Province,China 2.Department of Mathematics,University of Macau,Macao 3.UM Zhuhai Research Institute,Zhuhai,China 4.Department of Mathematics,Michigan State University,Michigan,United States |
Recommended Citation GB/T 7714 | Bao,Gang,Hu,Guanghui,Liu,Di. Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation[J]. Communications in Computational Physics, 2016, 19(1), 1-23. |
APA | Bao,Gang., Hu,Guanghui., & Liu,Di (2016). Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation. Communications in Computational Physics, 19(1), 1-23. |
MLA | Bao,Gang,et al."Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation".Communications in Computational Physics 19.1(2016):1-23. |
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