Ab initio linear scaling method for electronic structure calculations via local scaling transformations

Abstract

An algorithm based on local scaling transformations for electronic structure calculations that scales linearly with the size of the system is presented. The key feature of the method is the absence of the orthogonalization step during iterative minimization. We illustrate the feasibility and potential of the method by applying it to total energy calculations for a variety of small clusters, viz., Na₂, Na₇Al, Na₂₀, Si₄, and Al₁₃. The method is easily parallelizable and therefore has the potential to deal with large real life systems.