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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei
Correlation functions and their application for the
analysis of MD results
1.
Introduction.
Intuitive and quantitative definitions of correlations
in time and space.
2.
Velocityvelocity correlation function.
•
the decay in the correlations in atomic motion along the MD
trajectory.
•
calculation of generalized vibrational spectra.
•
calculation of the diffusion coefficient.
3.
Pair correlation function (densitydensity correlation).
•
analysis of ordered/disordered structures, calculation of average
coordination numbers, etc.
•
can be related to structure factor measured in neutron and Xray
scattering experiments.
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View Full Document University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei
What is a correlation function?
Intuitive definition of correlation
Let us consider a series of measurements of a quantity of a random
nature at different times.
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.
 Fall '11
 Zhigilei

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