Linear scaling Krylov subspace method for large scale {\it ab initio} electronic structure calculations of metals

Details Linear scaling Krylov subspace method for large scale {\it ab initio} electronic structure calculations of metals Linear scaling Krylov subspace method for large scale {\it ab initio} electronic structure calculations of metals

2005-09-12

arxiv.org/abs/cond-mat/0509291v1

Physics

Condensed Matter

Other Condensed Matter

4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.74.245101

An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range contributions to the electronic structure are taken into account by solving an embedded cluster defined in a Krylov subspace, which provides rapid convergence for not only insulators but also metals. As an illustration of the method, we present a large scale calculation based on density functional theory for a palladium cluster with a single iron impurity.

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