000			03032nam a22004575i 4500
001			978-3-319-00339-9
003			DE-He213
005			20140220082838.0
007			cr nn 008mamaa
008			130511s2013 gw | s |||| 0|eng d
020			_a9783319003399 _9978-3-319-00339-9
024	7		_a10.1007/978-3-319-00339-9 _2doi
050		4	_aQC173.4.A87
050		4	_aQD461
072		7	_aPHN _2bicssc
072		7	_aSCI074000 _2bisacsh
082	0	4	_a539 _223
100	1		_aRatcliff, Laura. _eauthor.
245	1	0	_aOptical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory _h[electronic resource] / _cby Laura Ratcliff.
264		1	_aHeidelberg : _bSpringer International Publishing : _bImprint: Springer, _c2013.
300			_aXI, 116 p. 37 illus., 24 illus. in color. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aSpringer Theses, Recognizing Outstanding Ph.D. Research, _x2190-5053
505	0		_aDensity Functional Theory -- Linear-Scaling Methods -- Theoretical Spectroscopy -- Basis Sets and Band Structures -- Conduction States: Methods and Applications -- Results and Discussion.
520			_aThe 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.
650		0	_aPhysics.
650	1	4	_aPhysics.
650	2	4	_aAtomic/Molecular Structure and Spectra.
650	2	4	_aSolid State Physics.
650	2	4	_aOptics, Optoelectronics, Plasmonics and Optical Devices.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9783319003382
830		0	_aSpringer Theses, Recognizing Outstanding Ph.D. Research, _x2190-5053
856	4	0	_uhttp://dx.doi.org/10.1007/978-3-319-00339-9
912			_aZDB-2-PHA
999			_c96400 _d96400