Parallel Adaptive Mesh Refinement for Electronic Structure Calculations
نویسندگان
چکیده
We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centersand in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid precondkioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.
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