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Theory Seminar: Toward accurate description of surfaces and interfaces
Title : Theory Seminar: Toward accurate description of surfaces and interfaces
Date :
Time :
2017/1/27(Fri)
4:00 PM - 5:00 PM 
Place : Seminar Room 5 (A615), 6th Floor, ISSP   
Lecturer : Ikutaro Hamada
Affiliation : Center for Green Research on Energy and Environmental Materials, National Institute for Materials Science
Summary : Accurate description of complex systems including heterogeneous interfaces, such as molecule/metal and solid/liquid interfaces is important in diverse fields, e.g., heterogeneous catalysis, molecular electronics, and electrochemistry, but it poses a challenge on the electronic structure method as it requires the accurate description of the different interactions on the same footing. I will discuss the van der Waals density functional (vdW-DF) [1,2] as one of the efficient approaches to describe complex interfaces and show that by appropriate design of the exchange and correlation functionals [3], it is possible to accurately describe wide range of materials, including graphene on metal surfaces [4].

References
[1] M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
[2] K. Lee, D. D. Murray, L. Kong, B. I. Lundqvist, D. C. Langreth, Phys. Rev. B 82, 081101(R) (2010).
[3] I. Hamada, Phys. Rev. B 89, 121103 (2014).
[4] F. Huttmann, et al, Phys. Rev. Lett. 115, 236101 (2015).
Committee Chair : Osamu Sugino (ext.63290)
e-mail: sugino :at: issp.u-tokyo.ac.jp