# Questions tagged [correlation-functions]

The tag has no usage guidance.

13 questions
Filter by
Sorted by
Tagged with
2k views

### 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 ...
143 views

### 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 ...
553 views

### 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 ...
167 views

### 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 ...
83 views

325 views

### 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-...
105 views

### 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 ...
340 views

### 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 ...
I have tried to calculate Residence time using the residence time auto-correlation function defined as $$R(t) = \frac{\langle h(0)h(t)\rangle}{\langle h(0)h(0)\rangle}$$ In the calculation, I have ...