Molecular dynamics of clusters of particles interacting with pairwise forces using a massively parallel computer

Abstract An algorithm is presented for computing the forces on atoms in a free cluster using a massively parallel computer with processing elements connected in a square grid. The method is applied in molecular dynamics simulations of the melting transition in NaF and the plastic phase transformations, as well as melting, in sulphur hexafiuoride.

[1]  G. Pawley.  The molecular dynamics of a naphthalene crystal near melting , 1985 .

[2]  G. Pawley,et al.  Computer Simulation of the Plastic-to-Crystalline Phase Transition in SF 6 , 1982 .

[3]  G. Pawley,et al.  Quaternion-based reorientation conditions for molecular dynamics analyses , 1985 .

[4]  G. Pawley.  Molecular dynamics simulation of the plastic phase; a model for SF6 , 1981 .

[5]  P. D. Pathak,et al.  Thermal expansion of NaF, KBr and RbBr and temperature variation of the frequency spectrum of NaF , 1973 .

[6]  G. S. Pawley,et al.  The implementation of lattice calculations on the DAP , 1982 .

[7]  G. Pawley,et al.  The one-dimensional plastic phase of SF6: A simulation , 1983 .

[8]  Larry L. Boyer,et al.  First-principles equation-of-state calculations for alkali halides , 1981 .

[9]  P. K. Basu,et al.  Temperature dependence of the dynamic structure factor and the stability of a supercooled liquid: A molecular-dynamics study of liquid rubidium , 1983 .

[10]  L M Hoffman,et al.  Sodium valproate and thrombocytopenia. , 1982, Canadian Medical Association journal.

[11]  Martin T. Dove,et al.  Collective excitations in an orientationally frustrated solid; neutron scattering and computer simulation studies of SF6 , 1986 .

[12]  P. K. Basu,et al.  Molecular dynamics study of homogeneous nucleation for liquid rubidium , 1983 .

[13]  R. Gordon,et al.  Theory for the Forces between Closed‐Shell Atoms and Molecules , 1972 .

[14]  J. Venables,et al.  An electron diffraction study of the structures of sulphur hexafluoride below 94 K , 1982 .

[15]  P. Buffat,et al.  Size effect on the melting temperature of gold particles , 1976 .

[16]  Martin T. Dove,et al.  A molecular dynamics simulation study of the orientationally disordered phase of sulphur hexafluoride , 1984 .