Kontakt
Kako kupovati
Dostava
Savjetnik za kupnju
Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
Engleski
249 b
Do 30 dana za povrat
Kupci su kupili i
/
Meki uvez
28.23
€
/
Meki uvez
15.02
€
/
Meki uvez
34.79
€
/
Kalendar
19.56
€
/
Tvrdi uvez
113.87
€
/
Meki uvez
35.60
€
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.
Informacije o knjizi
Engleski
Kategorija
Poklonite ovu knjigu još danas
To je jednostavno
1 Dodajte knjigu u košaricu i odaberite isporuku kao poklon 2 Zauzvrat ćemo vam poslati kupon 3 Knjiga dolazi na adresu poklonoprimcaMoglo bi vas zanimati i
/
Tvrdi uvez
29.64
€
/
Meki uvez
31.96
€
/
Meki uvez
21.98
€
/
Meki uvez
153.00
€
/
Meki uvez
19.26
€
/
Meki uvez
12.09
€
/
Meki uvez
21.17
€
Dobar dan! Ja sam Libroamiko, vaš književni savjetnik.
Kako vam mogu pomoći?