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Student
Title
Supervisor
Faculty
Educational Programme
Final Grade
Year of Graduation
Ekaterina Dlinnova
Statistical Analysis of Errors for Finite-Difference Schemes of the Molecular Dynamics Method
2017
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.

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