How to calculate electrical conductivity of an organic compound using Molecular dynamic simulations?
Laurent Pizzagalli
Dear Noureddine Issaoui,
molecular dynamics simulations are used to calculate the classical motion of atoms as a function of time. So you can not calculate electrical conductivity with this approach. Instead, you need methods able to take into account electronic structure. It could be Density functional theory for instance (check the Quantum espresso package, which includes tools to calculate electronic transport), or tight-binding-based approach (for instance the DFTB+ code includes a module to compute electron transport using non-equilibrium Green function).
Best regards
L.P.
0 votes
0 thanks
- Badges
- Science topic
More Noureddine Issaoui's questions See All
Similar questions and discussions