TY - JOUR

T1 - Algorithms for predicting the structural properties of clusters

AU - Chelikowsky, James R.

AU - Troullier, N.

AU - Jing, X.

AU - Dean, D.

AU - Binggeli, N.

AU - Wu, K.

AU - Saad, Y.

N1 - Funding Information:
We would like to acknowledge the support for this work by the National Science Foundation, and by the Minnesota Supercomputer Institute.

PY - 1995/3

Y1 - 1995/3

N2 - Predicting the structure of atomic clusters is one of the outstanding problems in condensed matter physics. Traditional theoretical approaches are hindered by the large number of degrees of freedom, and the lack of symmetry in these systems. Some new computational techniques for predicting the structural properties of small silicon clusters will be illustrated. The emphasis of this effort is on simulated-annealing procedures based on Langevin dynamics. Quantum forces, derived from ab initio pseudopotential calculations, are incorporated in these simulations. These forces can be efficiently calculated using higher-order finite difference methods.

AB - Predicting the structure of atomic clusters is one of the outstanding problems in condensed matter physics. Traditional theoretical approaches are hindered by the large number of degrees of freedom, and the lack of symmetry in these systems. Some new computational techniques for predicting the structural properties of small silicon clusters will be illustrated. The emphasis of this effort is on simulated-annealing procedures based on Langevin dynamics. Quantum forces, derived from ab initio pseudopotential calculations, are incorporated in these simulations. These forces can be efficiently calculated using higher-order finite difference methods.

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U2 - 10.1016/0010-4655(94)00147-T

DO - 10.1016/0010-4655(94)00147-T

M3 - Article

AN - SCOPUS:0029271715

SN - 0010-4655

VL - 85

SP - 325

EP - 335

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 3

ER -