7 votes
Accepted

Use of genetic algorithm based methods for geometry optimization

The paper you cite has certainly left a legacy, but it is by now almost 30 years old! I think its main insight is in applying physics-agnostic, information-theoretic ideas to atomistic coordinates. (...
Shern Ren Tee's user avatar
3 votes
Accepted

Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes

I'd recommend ChiralTube: http://chiraltube.com The code (and simulations) were covered in a recent publication: "Chiraltube, rolling 2D materials into chiral nanotubes" The code is also ...
Geoff Hutchison's user avatar
2 votes
Accepted

How to stack graphene and hBN on top of each other?

Whenever you stack two or more materials with different cell parameter, you have to create a commensurate supercell. In most cases the supercell will not exactly commensurate with all the materials ...
Amir K's user avatar
  • 628
1 vote
Accepted

Why can graphene nanoribbons be safely used as electrdes, despite having a finite band gap?

From the tutorial it is obvious that the GNR used is metallic, i.e. has no band-gap. Please see the transmission functions at the end: http://dipc.ehu.es/frederiksen/tstutorial/index.php/...
nickpapior's user avatar
  • 3,129

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