Ab initio calculations with van der waals corrections: Benzene-benzene intermolecular case and graphite

Journal of the Korean Physical Society

Volumn 59, Issue 1, 2011, Pages 196-199

  Park, Jinwoo ^a   Yu, Byung Deok ^b   Hong, Suklyun ^a  

^a Sejong University   (South Korea)

^b University of Seoul   (South Korea)

Author keywords

Ab initio calculations; Benzene; Graphite; Van der waals interation

Indexed keywords

EID: 79960591961     PISSN: 03744884     EISSN: None     Source Type: Journal    
DOI: 10.3938/jkps.59.196     Document Type: Article

References (16)

1. S. Grimme, J. Comput. Chem. 27, 1787 (2006).
2. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
3. G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).
4. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
5. G. Kresse and J. Furthmü ller, Comput. Mater. Sci. 6, 15 (1996).
6. G. Kresse and J. Furthmü ller, Phys. Rev. B 54, 11169 (1996).
7. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler, Comput. Phys. Commun. 180, 2175 (2009).
8. V. Havu, V. Blum, P. Havu and M. Scheffler, J. Comput. Phys. 228, 8367 (2009).
9. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
10. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (E) (1997).
11. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
12. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
13. T. Bučko, J. Hafner, S. Lebégue and J. G. Ángyán, J. Phys. Chem. 114, 11814 (2010).
14. Y. X. Zhao and I. L. Spain, Phys. Rev. B 40, 993 (1989).
15. O. A. von Lilienfeld and A. Tkatchenko, J. Chem. Phys. 132, 234109 (2010).
16. F. Hanke, J. Comput. Chem. 32, 1424 (2011).