Questions tagged [correlation-functions]
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Programming auto-correlation function calculation
I have a set of data (heat flow) values in x, y and z directions for which I have to calculate the auto-correlation function to get the thermal conductivity. I have written a small Fortran90 code but ...
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Diffusion coefficient as a function of distance from the position autocorrelation function
I am trying to understand if my idea for the computation of diffusion coefficient as a function of distance is right or not. So, the diffusion coefficient as a function of distance is given by,
$$D(z) ...
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What is autocorrelation time?
I'm writing this code of molecular dynamics about a pseudo-ideal gas in a box. The task is integrating the EOM for every atoms for a time-step dt fixed with the leapfrog method and measure the total ...
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How to use the HNC approximation to find the change in grand potential
I am reading Hansen and MacDonald's Theory of Simple Liquids, and I am going through Integral Equation theories.
In section 4.3, they put forward the equation (4.3.14),
$${\small \Omega _{\phi} = \...
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What's the pair correlation function? What information does it contain? [closed]
This question is related to this VASP tutorial, in which the pair correlation function (or radial distribution function: RDF) is utilized to justify whether the solid silicon is melt by AIMD (ab-...
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Derivation on correlation function and response functions in polymer physics
I am reading Introduction to Polymer Physics by Doi and I am having trouble understanding a derivation by him on the concentration fluctuations in polymer solutions. I have outlined his method and ...
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Deriving relations for a hard sphere phase diagram [closed]
In Torquato's book "Random Heterogeneous Materials", he has written:
$$\frac{p}{\rho kT} = 1+2^{d-1}\eta g_2 (D^{+})\tag{1}$$
where $g_2(D^+)$ is the contact value from the right-side of the ...
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How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?
There are many things that can be done with the output of a molecular dynamics simulation, but one of the more powerful things is the ability to compute the vibrational density of states (or the ...
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Correlation Functions in the Cluster Variation Method [closed]
I've been referring to Dr Mohri's paper [DOI: 10.1007/s11837-013-0738-5] for the cluster variation method (CVM). I wish to calculate the configurational entropy of a binary FCC system.
Cluster ...
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