Toward predictive density functional theory calculations of surfaces and interfaces

However, this task is challenging for density functional theory at the level of local density functional and generalized gradient approximation. Among others, nonlocal van der Waals density functional[1,2] is one of the promising methods to describe different interactions accurately in a seamless fashion.

In this talk, after a brief introduction to the van der Waals density functional and its offspring[3], I discuss recent applications of higher accuracy van der Waals density functional to selected problems including surface and interface electronic states[4,5], molecular adsorption[6], and catalytic reaction[7].


[1] M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
[2] K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B. I. Lundqvist, Rep. Prog. Phys. 78, 066501 (2015).
[3] I. Hamada, Phys. Rev. B 89, 121103 (2014).
[4] S. A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa, and Y. Hamamoto, Phys. Rev. Materials 1, 061001 (2017).
[5] Y. Hamamoto, I. Hamada, K. Inagaki, and Y. Morikawa, Phys. Rev. B 93, 245440 (2016).
[6] I. Hamada, Y. Hamamoto, and Y. Morikawa, J. Chem. Phys. 147, 044708 (2017).
[7] F. Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa, Chem. Commun. 53, 9222 (2017).