Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory (Springer Theses) - Tapa blanda

Ratcliff, Laura

 
9783319033730: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory (Springer Theses)
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ISBN 10: 3319033735 ISBN 13: 9783319033730
Editorial: Springer, 2015

Sinopsis

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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De la contraportada

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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Editorial
Springer
Año de publicación
2015
Idioma
Inglés
ISBN 10 
3319033735
ISBN 13 
9783319033730
Encuadernación
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Número de páginas
128
Contacto del fabricante
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Darmstadt
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Alemania

Otras ediciones populares con el mismo título

9783319003382: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory (Springer Theses)

Edición Destacada

ISBN 10:  3319003380 ISBN 13:  9783319003382
Editorial: Springer, 2013
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