The virial theorem with periodic boundary conditions

نویسندگان

چکیده

The virial theorem relates averages of kinetic energy and forces in confined systems. It is widely used to relate stresses molecular simulation as measured at a boundary the interior system. In periodic systems, must be modified order produce useful results. We formulate so that it valid for both cross-check our formulation study small system using Monte Carlo dynamics simulations.

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ژورنال

عنوان ژورنال: Chemical Physics Letters

سال: 2023

ISSN: ['0009-2614', '1873-4448']

DOI: https://doi.org/10.1016/j.cplett.2023.140389