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Quantum-Classical Modeling of Chemical Phenomena

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A linear scaling subspace iteration algorithm with optimally localized non-orthogonal wave functions for Kohn-Sham density functional theory

Carlos Garcia-Cervera

UC Santa-Barbara

Abstract:   We present a new linear scaling method for electronic structure computations in the context of Kohn-Sham density functional theory (DFT). The method is based on a subspace iteration, and takes advantage of the non-orthogonal formulation of the Kohn-Sham functional, and the improved localization properties of non-orthogonal wave functions. We demonstrate the efficiency of the algorithm for practical applications by performing fully three-dimensional computations of the electronic density of alkane chains. This is joint work with Weinan E, at Princeton University, and Jianfeng Lu, at the Courant institute.

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