SIESTA: Properties and Applications

Ford, MJ

SIESTA: Properties and Applications

Ford, MJ

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Publication Type:: Chapter
Citation:: Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, 2011, pp. 367 - 395
Issue Date:: 2011-07-05

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Field	Value	Language
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2011-07-05	en_US
dc.identifier.citation	Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, 2011, pp. 367 - 395	en_US
dc.identifier.isbn	9780470487884	en_US
dc.identifier.uri	http://hdl.handle.net/10453/30787
dc.description.abstract	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.	en_US
dc.relation.ispartof	Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology	en_US
dc.relation.isbasedon	10.1002/9780470930779.ch11	en_US
dc.title	SIESTA: Properties and Applications	en_US
dc.type	Chapter
utslib.for	0204 Condensed Matter Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
utslib.copyright.status	closed_access
pubs.publication-status	Published	en_US

Abstract:

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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http://hdl.handle.net/10453/30787