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

Language: English

Published by Springer International Publishing Jun 2013, 2013

3319003380 / 9783319003382

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Seller: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, GermanyBuchWeltWeit Ludwig Meier e.K.

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This item is printed on demand - it takes 3-4 days longer - 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. 128 pp. Englisch.…

Seller Inventory # 9783319003382

Title
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Author
Laura Ratcliff
Publisher
Springer International Publishing Jun 2013
Publication year
2013
Condition
Neu
Binding
Buch
Language
English
ISBN 10
3319003380
ISBN 13
9783319003382
Item weight
366 grams
Dimensions
241x160x12 mm

BuchWeltWeit Ludwig Meier e.K.

Bergisch Gladbach, Germany

5-star seller

AbeBooks seller since January 11, 2012

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BuchWeltWeit Ludwig Meier e.K.

Germany