Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory

Language: English

Published by Springer, Palgrave Macmillan Jun 2015, 2015

3319033735 / 9783319033730

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This item is printed on demand - Print on Demand Titel. Neuware -The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representation of the unoccupied states. This is problematic if one wishes to combine the power of LS-DFT with that of theoretical spectroscopy, which provides a direct link between simulation and experiment. In this work a new method is presented for optimizing localized functions to accurately represent the unoccupied states, thus allowing theoretical spectroscopy of large systems. Results are presented for optical absorption spectra calculated using the ONETEP code, but the method is equally applicable to other spectroscopies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 128 pp. Englisch.…

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Title
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Author
Laura Ratcliff
Publisher
Springer, Palgrave Macmillan Jun 2015
Publication year
2015
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
3319033735
ISBN 13
9783319033730
Item weight
207 grams
Dimensions
235x155x8 mm

buchversandmimpf2000

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