Software Abstractions and Computational Issues in Parallel Structured Adaptive Mesh Methods for Electronic Structure Calculations

IONS AND COMPUTATIONAL ISSUES IN PARALLEL STRUCTURED ADAPTIVE MESH METHODS FOR ELECTRONIC STRUCTURE CALCULATIONS SCOTT KOHN y , JOHN WEARE z , M. ELIZABETH ONG x AND SCOTT BADEN -- Abstract. We have applied structured adaptive mesh refinement techniques to the real space solution of the Local Density Approximation (LDA) to the electronic Schrodinger equation for materials. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, in regions of rapidly varying electron density near atomic centers. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradient with FAC multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework. Although our adaptive approach is not yet competitive with the mature planewave methods currently in use, it can solve difficult problems that cannot be addressed with planewaves. Preliminary cal..