Berlin 2008 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 51: Materials Design II

MM 51.5: Talk

Friday, February 29, 2008, 12:45–13:00, H 0111

Scalable molecular dynamics simulations of oxides — •Peter Brommer and Franz Gähler — Institut für Theoretische und Angewandte Physik, Universität Stuttgart, 70550 Stuttgart, Deutschland

Due to polarisable oxygen atoms and long-range ionic interactions, molecular dynamics (MD) simulations of oxides usually scale unfavourably with the system size. By using the direct summation technique described by Wolf et al. [1] with a slightly increased interaction cut-off radius, contributions in reciprocal space can be neglected, and the simulation scales linearly with the system size. Additionally, direct summation methods can be used within the framework of an existing MD programme, including parallelisation algorithms and freedom in the choice of boundary conditions. We present an implementation of the silica interaction potential of Tangney and Scandolo [2] using Wolf summation. This model treats the oxide atoms as polarisable, and the dipole strengths are determined in a self-consistency loop. We demonstrate the scaling properties and discuss the validity of using Wolf summation for this potential.

[1] Wolf et. al, J. Chem. Phys. 110, 8254 (1999)

[2] Tangney and Scandolo, J. Chem. Phys. 117, 8898 (2002)