• Proceedings of the Korea Contents Association Conference
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• 2006.05a
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• pp.398-400
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• 2006

The symplectic form based on a symplectic space is introduced to simplify a probe compensation equation in terms of the near-field measurement algorithm. The Lorentz reciprocity principle is also utilized for a near-field probe compensation equation. Applying the symplectic form to the probe compensation equation gives a simplified probe equation, thus confirming the validity of our approach.

• Proceedings of the KSME Conference
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• 2005.11a
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• pp.232.1-232.1
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• 2005

• Transactions of the Korean Society of Mechanical Engineers A
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• v.31 no.8
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• pp.826-832
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• 2007

Fully flexible cell preserves Hamiltonian in structure so that the symplectic time integrator is applicable to the equations of motion. In the direct formulation of fully flexible cell N-Sigma-T ensemble, a generalized leapfrog time integration (GLF) is applicable for fully flexible cell simulation, but the equations of motion by GLF has structure of implicit algorithm. In this paper, the time integration formula is derived for the fully flexible cell molecular dynamics simulation by using the splitting time integration. It separates flexible cell Hamiltonian into terms corresponding to each of Hamiltonian term. Thus the simple and completely explicit recursion formula was obtained. We compare the performance and the result of present splitting time integration with those of the implicit generalized leapfrog time integration.