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

Name: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Brand: Springer International Publishing AG
SKU: 9783319003382
Price: 472.4 PLN
Availability: InStock

Autor: Laura Ratcliff

Język:

Oprawa: Twarda

Wydawca: Springer International Publishing AG

Dostępność: Dostępna u dostawcy w małych ilościach

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The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations...

Informacje o książce

Autor

Laura Ratcliff

Język

Angielski

Oprawa

Książka - Twarda

Data wydania

2013

strony

116

EAN

9783319003382

ISBN

3319003380

Enbook ID

01468865

Wydawca

Springer International Publishing AG

Waga

374

Wymiary

163 x 243 x 14

Pełny opis

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.

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