Large-scale Real-space Electronic Structure Calculations

来源 :第八届工业与应用数学国际大会 | 被引量 : 0次 | 上传用户:henrychen999
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  This talk presents the development of a real space approach to perform efficient large-scale Kohn-Sham density functional theory calculations using an adaptive higher-order spectral finite-element discretization.Further,the development of a sub-quadratic scaling subspace projection method that treats both metallic and insulating systems in a single framework,and is applicable to both pseudopotential and all-electron calculations,will be presented.
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