A new handshaking of Tight-Binding and Molecular Dynamics in multi-scale simulation |
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Authors: | L S Pan X H Wu D Xu C Lu H P Lee |
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Institution: | (1) Institute of High Performance Computing, 1 Science Park Road, #01-01 The Capricorn Singapore Science Park II, Singapore, 117528, Singapore |
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Abstract: | A new handshake scheme is presented for tight-binding (TB) and molecular
dynamics (MD) for multi-scale simulation of covalent crystals. In the
present scheme, when calculating the forces on MD atoms in the handshake
region, the TB atoms in close proximity to the MD atoms are treated as MD
atoms. The scheme is thus seamless for calculation of MD atoms. When
determining the electronic states of the TB subsystem, instead of the four
basic atomic orbitals, hybrid orbitals are employed as bases in TB method
and also as representing the action of MD atoms on TB atoms. The present
handshaking methodology has several advantages. Firstly, it avoids
determining the physical parameters required by introducing a new orbital
model. Secondly, the “seam” almost decreases by one order of magnitude
compared to that of Silogen model. Thirdly, the whole scheme is stable for
dynamic simulation. |
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Keywords: | 71 15 Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations 46 50 +a Fracture mechanics fatigue and cracks |
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