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Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation
Bao G.1; Hu G.2,3; Liu D.4
2016-01-15
Source PublicationCommunications in Computational Physics
ISSN19917120 18152406
Volume19Issue: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.

KeywordAdaptive Finite Element Methods Kohn-sham Equation Translational Invariance Unstructured Mesh
DOI10.4208/cicp.190115.200715a
URLView the original
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Mathematical
WOS IDWOS:000369088500001
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Cited Times [WOS]:2   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionDEPARTMENT OF MATHEMATICS
Affiliation1.Zhejiang University
2.Universidade de Macau
3.UM Zhuhai Research Institute
4.Michigan State University
Recommended Citation
GB/T 7714
Bao G.,Hu G.,Liu D.. 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 G.,Hu G.,&Liu D..(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 G.,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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