Dear Ganesh,

thank you for the reply. I have expected that this kind of study is quite demanding on computational power, hence I wanted to know if one could give it a try with a desktop...

Regards

Thank you,

Ganesh, for a valuable response. It was indeed very interesting to take a look at.

Best regards

It can be done using Quantum Espresso

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html

Dear Nikolay,

For your system, the plane wave basis code such as Quantum Espresso or VASP will be a good option, but I think your system is quite big to run it in the laptop. For the STM part, I know at least in Quantum Espresso, there is a post-processing part for STM images within tersoff hamann approach.

There is also a commercial Software "Turbomole" with Gaussian basis sets, it has been initially developed in the quantum chemistry community to deal with the molecules, but recently people from solid state community to generalize the code including the periodic boundary condition (PBC). As far as I know, the implementation of standard DFT (LDA,GGA,hybrid as well) with PBC has been done. And the methods beyond DFT with PBC are in the developments now such as GW, BSE. Since the basis sets is Gaussian (well tested), and you could also use the resolution of identity (density fitting technique) to speed up the Coulomb part, the code runs very fast. For example the super-cell containing 1000 atoms, you can run it with your laptop.

I hope it will be useful for you.

Best.

Dongzhe