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Molecular Dynamics And Quantum Molecular Dynamics Simulations On Parallel Architectures

Author

Listed:
  • 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)

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.

Suggested Citation

  • Priya Vashishta & Rajiv K. Kalia & Aiichiro Nakano & Jin Yu, 1994. "Molecular Dynamics And Quantum Molecular Dynamics Simulations On Parallel Architectures," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 5(02), pages 281-283.
    • Handle: RePEc:wsi:ijmpcx:v:05:y:1994:i:02:n:s0129183194000325
    DOI: 10.1142/S0129183194000325
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