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

Name: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Brand: Springer International Publishing AG
SKU: 9783319003382
Price: 39286 HUF
Availability: InStock

Szerző: Laura Ratcliff

Nyelv:

Kötés: Kemény kötésű

Kiadó: Springer International Publishing AG

Elérhetőség: Beszállítói készleten

Küldés 10-13 napon belül

39 286 Ft

The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations...

Információk a könyvről

Szerző

Laura Ratcliff

Nyelv

Angol

Kötés

Könyv - Kemény kötésű

Kiadva

2013

oldal

116

EAN

9783319003382

ISBN

3319003380

Enbook ID

01468865

Kiadó

Springer International Publishing AG

Súly

374

Méretek

163 x 243 x 14

Teljes leírás

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.

Érdekelheti

Azok a vásárlók, akik ezt a könyvet megvásárolták, a következőket is megvásárolták

Leggyakrabban keresett

Categories

Authors

Publishers

Termékek

Termékek

Leggyakrabban keresett

Categories

Authors

Publishers

Termékek

Termékek

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

Információk a könyvről

Teljes leírás

Érdekelheti

Azok a vásárlók, akik ezt a könyvet megvásárolták, a következőket is megvásárolták