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

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

(Autor)

Buch | Softcover
XI, 116 Seiten
2015 | 2013
Springer International Publishing (Verlag)
978-3-319-03373-0 (ISBN)
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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.

Density Functional Theory.- Linear-Scaling Methods.- Theoretical Spectroscopy.- Basis Sets and Band Structures.- Conduction States: Methods and Applications.- Results and Discussion.

Erscheint lt. Verlag 15.6.2015
Reihe/Serie Springer Theses
Zusatzinfo XI, 116 p.
Verlagsort Cham
Sprache englisch
Maße 155 x 235 mm
Themenwelt Naturwissenschaften Physik / Astronomie Atom- / Kern- / Molekularphysik
Naturwissenschaften Physik / Astronomie Festkörperphysik
Naturwissenschaften Physik / Astronomie Optik
Schlagworte Absorption Spectra for Large Electronic Systems • Band Structure Calcuation • Kohn-Sham States • Linear-scaling Density Functional Theory • Localized States in DFT • LS-DFT • ONETEP Code • Spectroscopy Theory and Models • theoretical spectroscopy • Toy Model for Unoccupied States
ISBN-10 3-319-03373-5 / 3319033735
ISBN-13 978-3-319-03373-0 / 9783319033730
Zustand Neuware
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