# Questions tagged [correlation-functions]

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### Effect of trajectory length and resolution on the Residence Time

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 ...
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### Which Exchange Correlational Functional should be chosen for calculation of optical properties in VASP using LOPTICS tag?

I am planning on calculating optical properties mainly dielectric constant using LOPTICS tag in VASP. Now for my electronic calculations I have been using HSE06 mainly because of higher accuracy of ...
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### VdW-D3 correction with HSE06 functional in VASP

I am trying to account for Vander waals correction in VASP. Now doing this for PBE is easy all one has to do is set IVDW=11 but the VASP webpage for DFT-D3 says ...
• 629
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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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### 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-...
• 14.6k
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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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