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MM: Fachverband Metall- und Materialphysik

MM 12: Postersitzung I

MM 12.16: Poster

Monday, March 14, 2011, 17:30–19:00, P5

A variable charge transfer model for the molecular dynamics code IMD — •Andreas Chatzopoulos and Hans-Rainer Trebin — Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Germany

For the efficient simulation of solids which contain electric charges and dipole moments and where, hence, the atoms interact by long-range forces, suitable algorithms must be developed. Examples are oxides or metal-oxide interfaces. For this purpose, our molecular dynamics code IMD[1] was enlarged by a dynamic charge transfer model according to Streitz and Mintmire (SM)[2].
In the model of SM the electrostatic energy contains the charges in second order. The charges are determined by minimization of this energy, taking the constraint of charge neutrality into account. In contrast to SM we solve the minimization by the conjugate gradient method. The long-range interactions are handled by the Wolf summation method[3].

[1] J. Stadler et al. Int. J. Mod. Phys. C 8, 1131, 1995.

[2] F. H. Streitz and J. W. Mintmire Phys. Rev. B, 50(16): 11996-12003, 1994.

[3] D. Wolf et al. J. Chem. Phys., 110(17): 8254-8282, 1999.