Questions tagged [statistical-thermodynamics]

Questions relating to the discipline of statistical thermodynamics.

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11
votes
1answer
98 views

Selection of appropriate Langevin damping parameter for MD of solid metal

I am performing an MD simulation involving solid metal. The system is in the NVT ensemble, and I am using the Langevin thermostat (fix Langevin in LAMMPS) to enforce this. I have previously used the ...
4
votes
1answer
72 views

Excited determinants, electronic partition function and thermochemistry calculation

While studying statistical thermodynamics I came across the partition functions, which connect the quantum world to the macroscopic world. I understand that partition functions are used to calculate ...
8
votes
1answer
79 views

What contributes to the total enthalpy of a system?

This answer refers to a paper that calculates $\Delta H$ as $\Delta E_{\textrm{electronic}} + \Delta E_{\textrm{vibrational}}$. However, what if I had enough computing power, and I wanted to get the ...
6
votes
0answers
59 views

Deriving relations for a hard sphere phase diagram

In Torquato's 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 radial ...
4
votes
2answers
69 views

CASSCF and thermochemistry—effect of excited determinants on rotational and vibrational modes

So this question is linked to the other question I asked about the electronic patition function and CASSCF. When calculating thermochemical data (e.g. Gibbs Free energy) the partition functions are ...