A. P. Thompson

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Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters(More)
We develop a Genetic Programming-based [1] methodology that enables discovery of novel functional forms for classical inter-atomic fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the parameters to the fixed functional forms, we instead use a novel algorithm to search the space of many possible functional(More)
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