|
|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-242 |
| Subject |
Density functional dispersion correction method with a modified dipole model |
| Authors |
Minho Kim, Hyungjun Kim*
Graduate School of EEWS, Korea Advanced Institute of Science and Technology, Korea
|
| Abstract |
Previous density functional dispersion correction methods lead to an unphysical description of metallic systems, as exemplified by alkali and alkaline earth compounds. We demonstrate that it is possible to remedy this limitation by including screening effects into the form of interacting smeared-out dipoles in the many body expansion of the interaction. Our new approach, called the coupled fluctuating smeared dipole model, describes equally well noncovalent systems, such as molecular pairs and crystals, and metallic systems, paving the way for a universal method to describe compounds with diverse type of interactions. |
| E-mail |
kmh603@kaist.ac.kr |
|
121st General Meeting of the KCS