Ab initio linear scaling method for electronic structure calculations via local scaling transformations - art. no. 065201

An algorithm based on local scaling transformations for electronic structur e calculations that scales linearly with the size of the system is presente d. The key feature of the method is the absence of the orthogonalization st ep during iterative minimization. We illustrate the feasibility and potenti al of the method by applying it to total energy calculations for a variety of small clusters, viz., Na-2, Na7Al, Na-20, Si-4, and Al-13. The method is easily parallelizable rind therefore has the potential to deal with large real life systems.