7
$\begingroup$

What are the available methods for the calculation of reference interaction energies of layered materials and in which codes they are implemented? For example, I know RPA-ACFDT in the DFT concept. But it's very computationally expensive and not suitable for complex structures. What are some other methods which are practically available? It does not have to be in the DFT concept, but it has to be used as reference data since experimental interaction energies for layered materials are not available.

Since I'm asking for both the method and the implemented, a format such as in this answer can be suitable.

Improve this question
$\endgroup$

1 Answer 1

Reset to default
4
$\begingroup$

What are the available methods for the calculation of reference interaction energies of layered materials?

  • I assume that the meaning of the "reference interaction energy" is the interlayer binding energy between layers. Then you can use SCAN+rVV10 method.

  • Reference paper: Phys. Rev. X 6, 041005

  • Description: The resultant SCAN+rVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials.

Where are they implemented?

  • VASP5.4.4 and more recently released versions.

  • In detail, you can follow this link to investigate your system.

Improve this answer
$\endgroup$
0

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .