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Validity of interpolation for density of states?

Calculating densities of states is a tricky problem, as you correctly recognized. The density of states is: $$ \tag{1} g(E)=\sum_{n}\int\frac{d\mathbf{k}}{(2\pi)^3}\delta(E-E_{n\mathbf{k}}), $$ where $...
ProfM's user avatar
  • 11k
7 votes

How to use the ev.x tool in Quantum ESPRESSO?

This answer is partly based on the Computational Materials Physics Course by Stefaan Cottenier. Follow the steps provided below: Prepare a text file with two columns, the first column being the unit ...
Mohamed's user avatar
  • 695
5 votes

Validity of interpolation for density of states?

The density of states (DOS) is the number of different states at a particular energy level that electrons are permitted to occupy, i.e. the number of electron states per unit volume per unit energy. ...
Anoop A Nair's user avatar
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4 votes

Fitting of Brich-Murnaghan equation of state

If you know Julia, I have a package called EquationsOfStateOfSolids.jl that is designed to do this. It currently can fit and evaluate $E(V)$, $P(V)$, and $B(V)$ on several equations of state: ...
Ryan's user avatar
  • 176
3 votes

Fitting of Brich-Murnaghan equation of state

Here are some references from my own work: a script that reads energy-volume data from a csv file and fits a Vinet equation of state: https://github.com/flokno/tools.mlff/blob/main/mlfftools/scripts/...
flokno's user avatar
  • 136

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