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

• Main Author: Ratcliff, Laura (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Heidelberg : Springer International Publishing : Imprint: Springer, 2013.
• Series: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Subjects: Physics.; Atomic structure.; Molecular structure.; Spectra.; Solid state physics.; Optics.; Optoelectronics.; Plasmons (Physics).; Atomic/Molecular Structure and Spectra.; Solid State Physics.; Optics, Optoelectronics, Plasmonics and Optical Devices.

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 represen...