Title Optical absorption spectra calculated using linear-scaling density-functional theory / Laura Ratcliff

Published Cham ; New York : Springer, ©2013

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Description 1 online resource Series Springer theses, 2190-5053 Springer theses. Contents Introduction -- Density-Functional Theory -- Linear-Scaling Methods -- Theoretical Spectroscopy -- Basis Sets and Band Structures -- Conduction States: Methods and Applications -- Results and Discussion -- Conclusion Summary 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 Analysis Physics Atomic/Molecular Structure and Spectra Solid State Physics Optics, Optoelectronics, Plasmonics and Optical Devices moleculaire fysica molecular physics biofysica biophysics optica optics fysica Physics (General) Fysica (algemeen) Notes Ph. D. Imperial College London Bibliography Includes bibliographical references Subject Density functionals. Light absorption -- Mathematical models Materials -- Optical properties -- Data processing SCIENCE -- Physics -- Mathematical & Computational. Physique. Astronomie. Density functionals Genre/Form dissertations. masters theses. doctoral dissertations. theses. Academic theses Academic theses. Thèses et écrits académiques. Form Electronic book ISBN 9783319003399 3319003399

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