Dynamical simulations
of molecules and materials have been the
route to understand the rearrangement of atoms within them at different
temperatures. Born–Oppenheimer molecular dynamical simulations
have further helped to comprehend the reaction dynamics at various
finite temperatures. We take a case study of Si6B and Si5B clusters and demonstrate that their finite-temperature behavior
is rather mapped to the potential energy surface. The study further
brings forth the fact that an accurate description of the dynamics
is rather coupled with the accuracy of the method in defining the
potential energy surface. A more precise potential energy surface
generated through the coupled cluster method is finally used to identify
the most accurate description of the potential energy surface and
the interconnected finite-temperature behavior.
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