THE EFFECTIVENESS OF LOCAL SEARCH METHODS IN THE PROBLEM OF FINDING THE MINIMUM ENERGY OF A 2-D CRYSTAL
Abstract
The work is devoted to solving the problem of finding the energy minimum of the aggregate of atoms of a fragment of a planar crystal lattice. A mathematical statement of the problem is given. For its solution, two classes of methods are used: quasi-Newton methods of the L-BFGS family and coordinate descent methods that do not require derivatives. It has been shown experimentally that, depending on the formulation, methods of one or another class are effective.
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