Three-body potential for simulating bond swaps in molecular dynamics

2017 ◽  
Vol 40 (1) ◽  
Author(s):  
Francesco Sciortino
Keyword(s):  
Molecular Dynamics ◽  
Three Body ◽  
Body Potential

Molecular dynamics simulation of CuI using a three-body potential

2000 ◽  
Vol 12 (28) ◽  
pp. 6173-6182 ◽  
Author(s):  
W Sekkal ◽  
A Zaoui ◽  
A Laref ◽  
M Certier ◽  
H Aourag
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Three Body ◽  
Body Potential

Classical Two and Three-Body Interatomic Potentials for Silicon Simulations

1985 ◽  
Vol 63 ◽  
Author(s):  
R. Biswas ◽  
D. R. Hamann
Keyword(s):  
Molecular Dynamics ◽  
Minimum Energy ◽  
Interatomic Potentials ◽  
Atom Clusters ◽  
Wide Range ◽  
Silicon Structures ◽  
Global Fit ◽  
Three Body ◽  
Body Potential ◽  
Body Energy

ABSTRACTWe develop two and three-body classical interatomic potentials that model structural energies for silicon. These potentials provide a global fit to a database of firstprinciples calculations of the energy for bulk and surface silicon structures which spans a wide range of atomic coordinations and bonding geometries. This is accomplished using a new “separable” form for the 3-body potential that reduces the 3-body energy to a product of 2-body sums and leads to computations of the energy and atomic forces in n2 steps as opposed to n3 for a general 3-body potential. Simulated annealing is performed to find globally minimum energy states of Si-atom clusters with these potentials using a Langevin molecular dynamics approach.

GOLD DEPOSITION ON GaAs(001) SURFACES: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (06) ◽  
pp. 759-769 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
LYNDA AMIROUCHE ◽  
LEILA ROUAIGUIA
Keyword(s):  
Molecular Dynamics ◽  
Gold Atom ◽  
Potential Energy Function ◽  
Gold Deposition ◽  
Many Body ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Different Characteristics

We have simulated the gold deposition on arsenic and gallium terminated GaAs(001) surfaces at low and room temperatures. It has been found that gallium terminated surface is relatively less stable in comparison to the arsenic terminated surface. On the other hand, a single gold adatom on the surface has different characteristics than full coverage gold atoms on the surface; a single gold atom diffuses into the surface at room temperature. Simulations have been performed by considering classical molecular-dynamics technique using an empirical many-body potential energy function comprising two- and three-body atomic interactions.

Massively Parallel Molecular Dynamics and Simulations for Many-Body Potentials

1995 ◽  
Vol 408 ◽  
Author(s):  
L. T. Wille ◽  
C. F. Cornwell ◽  
W. C. Morrey
Keyword(s):  
Molecular Dynamics ◽  
Complexity Analysis ◽  
Many Body ◽  
Multiple Data ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Specific Timing ◽  
General Time

AbstractWe discuss the implementation of classical molecular dynamics simulations on Single- Instruction Multiple-Data computers with two-dimensional mesh connectivity. Specific timing results are given for the MasPar MP-1, complemented by a general time complexity analysis. Our main interest is in simulations with a number of particles N that is comparable to the number of processors P. In particular, we discuss results for large Si-clusters with up to 2000 particles, using a Stillinger-Weber potential. Particular attention is paid to the problem of handling in an efficient way the calculation of the three-body potential and force.

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