Year of Graduation
Statistical Analysis of Errors for Finite-Difference Schemes of the Molecular Dynamics Method
Mathematical Methods of Modelling and Computer Technologies
The ﬁnite-diﬀerence approximation of classical equations of motion introduces errors that accumulate during a molecular dynamics calculation.The proper numerical scheme, however, conserves the average value of the total energy of the system that is why this errors diﬀer signiﬁcantly from random noise. In this work we perform the backward error analysis of per-atom forces and show the peculiarities of their statistical distribution.