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A Non-Linear Eigensolver-Based Alternative to Traditional Self-Consistent Electronic Structure Calculation Methods

http://www.firstlight.cn2014/12/8

[作者] Brendan E. Gavin

[单位] University of Massachusetts-Amherst

[摘要] This thesis presents a means of enhancing the iterative calculation techniques used in electronic structure calculations, particularly Kohn-Sham DFT. Based on the subspace iteration method of the FEAST eigenval…

[关键词] density functional theory electronic structure eigenvalue self consistent field FEAST

This thesis presents a means of enhancing the iterative calculation techniques used in electronic structure calculations, particularly Kohn-Sham DFT. Based on the subspace iteration method of the FEAST eigenvalue solving algorithm, this nonlinear FEAST algorithm (NLFEAST) improves the convergence rate of traditional iterative methods and dramatically improves their robustness. A description of the algorithm is given, along with the results of numerical experiments that demonstrate its effectiveness and offer insight into the factors that determine how well it performs.

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原文发布时间:2014/12/8

引用本文:

Brendan E. Gavin.A Non-Linear Eigensolver-Based Alternative to Traditional Self-Consistent Electronic Structure Calculation Methodshttp://ynufe.firstlight.cn/View.aspx?infoid=3455979&cb=Z07870000000
发布时间:2014/12/8.检索时间:2024/12/18

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