SIESTA: Properties and Applications

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Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, 2011, pp. 367 - 395
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In this chapter a number of these properties are discussed through examples relevant to nanoscience and technology. The SIESTA methodology in detail in Chapter 2; the present chapter is intended as an accompaniment. The first three examples illustrate the general capabilities of the SIESTA code for problems containing relatively small numbers of atoms and that are amenable to standard diagonalization to solve the self-consistent problem. The last example illustrates the divide-and-conquer linear-scaling capabilities to tackle problems containing large numbers of atoms. © 2011 John Wiley & Sons, Inc.
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