Hybrid Simulations for Desinging of Nano-Interfacial Structures


Article Preview

There is growing demand to perform dynamic, atomistic computer-simulation of nano-scaled interfaces. For dynamic simulation of interesting processes at the nano-interfaces, we have been developing the hybrid simulation schemes by concurrently coupling the quantum description as the electronic density-functional theory and the classical description as the classical molecular dynamics. A quantum (QM) region composed of a relatively small number of atoms, is embedded with the novel buffered-cluster method in a classical (CL) region of atoms interacting through an empirical inter-atomic potential. The hybrid QM-CL simulation scheme is applied to various kinds of nano-processes including implantation of oxygen atoms to a Si slab relating to SIMOX technology.



Solid State Phenomena (Volume 127)

Edited by:

Masaaki Naka






S. Ogata and T. Kouno, "Hybrid Simulations for Desinging of Nano-Interfacial Structures", Solid State Phenomena, Vol. 127, pp. 57-62, 2007

Online since:

September 2007




[1] S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R.K. Kalia: Comp. Phys. Comm. 138 (2001), 143.

[2] S. Ogata, F. Shimojo, R.K. Kalia, A. Nakano, and P. Vashishta: Comp. Phys. Comm. 149 (2002), 30.

[3] S. Ogata: Phys. Rev. B 72 (2005), 45348.

[4] G. Lu and E. Kaxiras, in: Handbook of Theoretical and Computational Nanotechnology, Vol. X, edited by M. Rieth and W. Schommers, Amer. Sci. Pub., NY (2005), Chap. 22.

[5] e. g, M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos: Rev. Mod. Phys. 64 (1992), p.1045.

[6] S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R.K. Kalia: J. Appl. Phys. 95 (2004), 5316.

[7] S. Ogata and R. Belkada: Comp. Mat. Sci. 30 (2004), 189.

[8] F.H. Stillinger and T.A. Weber: Phys. Rev. B 31 (1985), 5262.

[9] S. Dapprich, I. Komáromi, K.S. Byun, K. Morokuma, and M.J. Frisch: J. Mol. Struc. (Theochem) 461-462 (1999), 1.

[10] F.H. Streitz and J.W. Mintmire: Phys. Rev. B 50 (1994), 11996.

In order to see related information, you need to Login.