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The Resource Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory, by Laura Ratcliff, (electronic resource)

Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory, by Laura Ratcliff, (electronic resource)

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Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Title
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Statement of responsibility
by Laura Ratcliff
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Language
eng
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
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non fiction
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Springer Theses, Recognizing Outstanding Ph.D. Research,
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory, by Laura Ratcliff, (electronic resource)
Label
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory, by Laura Ratcliff, (electronic resource)
Link
http://libproxy.rpi.edu/login?url=http://dx.doi.org/10.1007/978-3-319-00339-9
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mixed
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online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
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not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
Density Functional Theory -- Linear-Scaling Methods -- Theoretical Spectroscopy -- Basis Sets and Band Structures -- Conduction States: Methods and Applications -- Results and Discussion
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{'f': 'http://opac.lib.rpi.edu/record=b3394508'}
Extent
XI, 116 p. 37 illus., 24 illus. in color.
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multiple file formats
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electronic
Isbn
9783319003399
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uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
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online resource.
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absent
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access
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remote

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