Parallel Orbital-Updating Approach for Electronic Structure Calculations

来源 :大规模科学计算及其应用研讨会 | 被引量 : 0次 | 上传用户:qg101213
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  In this talk,we will present an orbital iteration based parallel approach for electronic structure calculations.This approach is based on our understanding for the single-particle equations of independent particles that move in an effective potential.With this new approach,the solution of the single-particle equation is reduced to some solutions of independent linear algebraic systems and a small scale algebraic problem.It is demonstrated by our numerical experiments that this new approach is quite efficient for electronic structure calculations for a class of molecular systems.
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