Computation of Temperature and Pressure Fluctuations in the Coulumb System

The specific features of a technique for calculating the characteristics of Coulomb systems by the molecular dynamics method are considered. In particular, an attempt to calculate temperature and pressure fluctuations is analyzed and some errors of the approaches that are generally used to state the problem, solve the molecular dynamics equations, and analyze the calculation results are reported. It is shown that the consideration of ab initio simulation results is often unreasonably optimistic: their implementation has many implicit difficulties, which may lead to incorrect interpretation of the calculation results.