most citedEfficient and Accurate Linear Algebraic Methods for Large-scale Electronic Structure Calculations with Non-orthogonal Atomic Orbitals

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cond-mat.mtrl-sci2010

Linear Algebra and Charge Self-consistent Tight-binding Method for Large-scale Electronic Structure Calculations

T. Fujiwara, S. Yamamoto, T. Hoshi +7

We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simulta…