MOLECULAR DYNAMICS AND QUANTUM MOLECULAR DYNAMICS SIMULATIONS ON PARALLEL ARCHITECTURES

Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano and Jin Yu
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Priya Vashishta: Concurrent Computing Laboratory for Materials Simulations Department of Computer Science and Department of Physics & Astronomy Louisiana State University Baton Rouge, LA 70803–4001, USA
Rajiv K. Kalia: Concurrent Computing Laboratory for Materials Simulations Department of Computer Science and Department of Physics & Astronomy Louisiana State University Baton Rouge, LA 70803–4001, USA
Aiichiro Nakano: Concurrent Computing Laboratory for Materials Simulations Department of Computer Science and Department of Physics & Astronomy Louisiana State University Baton Rouge, LA 70803–4001, USA
Jin Yu: Concurrent Computing Laboratory for Materials Simulations Department of Computer Science and Department of Physics & Astronomy Louisiana State University Baton Rouge, LA 70803–4001, USA

International Journal of Modern Physics C (IJMPC), 1994, vol. 05, issue 02, 281-283

Abstract: Efficient parallel molecular dynamics (MD) algorithm based on the multiple-time-step (MTS) approach is developed. The MTS-MD algorithm is used to study structural correlations in porous silica at densities2.2 g/cm3to1.6 g/cm3. Nature of phonons and effects of hydrostatic pressure in solidC60is studied using the tight-binding MD method within a unified interaction model which includes intermolecular and intra-molecular interactions.

Date: 1994
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DOI: 10.1142/S0129183194000325

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