Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explic...
Saved in:
| Published in: | The Journal of chemical physics Vol. 136; no. 20; p. 204111 |
|---|---|
| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
28.05.2012
|
| ISSN: | 1089-7690, 1089-7690 |
| Online Access: | Get more information |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Be the first to leave a comment!