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

Ratcliff, Laura

 
9783319003382: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Rilegato
ISBN 10: 3319003380 ISBN 13: 9783319003382
Casa editrice: Springer Nature, 2013

Sinossi

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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Dalla quarta di copertina

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.

Le informazioni nella sezione "Su questo libro" possono far riferimento a edizioni diverse di questo titolo.

Editore
Springer Nature
Data di pubblicazione
2013
Lingua
Inglese
ISBN 10 
3319003380
ISBN 13 
9783319003382
Rilegatura
Copertina rigida
Numero di pagine
116
Contatto del produttore
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Altre edizioni note dello stesso titolo

9783319033730: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory

Edizione in evidenza

ISBN 10:  3319033735 ISBN 13:  9783319033730
Casa editrice: Springer, 2015
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