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Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Laura Ratcliff
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Description for Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Hardcover. Series: Springer Theses. Num Pages: 127 pages, biography. BIC Classification: PHN; PNFS; TTB. Category: (P) Professional & Vocational. Dimension: 243 x 163 x 14. Weight in Grams: 374.
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 ... Read more
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 ... Read more
Product Details
Format
Hardback
Publication date
2013
Publisher
Springer International Publishing AG Switzerland
Number of pages
154
Condition
New
Series
Springer Theses
Number of Pages
116
Place of Publication
Cham, Switzerland
ISBN
9783319003382
SKU
V9783319003382
Shipping Time
Usually ships in 15 to 20 working days
Ref
99-15
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