Hybrid Simulations for Desinging of Nano-Interfacial Structures


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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




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