Optima@Home: New application is deployed!

OPTIMA@home now hosts new application aimed at fitting parameters of the Tersoff potential. Molecular dynamics (MD) is often used for modeling various properties of crystals. The essence of this method consists in the numerical solution of the differential equations describing motion of atoms in the crystal lattice to determine the steady state. For molecular-dynamic computations, you must know the potential - a function that determines the interaction energy of atoms in the lattice. Modern potentials used in the simulations contain several parameters. Specific parameter values determine what concrete material is modeled. For example, for silicon, this will be one set, for diamond another etc. The project is aimed at fitting parameter values of the potential in order to achieve known material properties (energy of the lattice cell, the components of the elastic modulus etc.). Then this potential will be used for molecular dynamics simulation. To identify potential parameters we solve the problem of minimizing the variance of the values of the properties obtained by using the potential from known values. This task is to generate a large sequence of initial approximations, from which further methods local search is a (local) minimum. Next, from the obtained values we select tuples with objective values less than the specified precision.


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