single molecule vs periodic system
Posted: Sat Aug 13, 2011 4:14 am
Hello all,
I am new to ABINIT. Until now, I just had worked with isolated molecular systems using DFT, Hartree-Fock and/or MP approximations, etc.. Now I started to study the interaction of carbon nanotubes with metal atoms/ions.
My questions are:
- Should I use periodic boundary conditions to study this king of system?
- If yes, why?
- If yes, what are the advantages of this approach over the study of an isolated system (a nanotube with a metal atom)?
Best regards,
Hatuey
I am new to ABINIT. Until now, I just had worked with isolated molecular systems using DFT, Hartree-Fock and/or MP approximations, etc.. Now I started to study the interaction of carbon nanotubes with metal atoms/ions.
My questions are:
- Should I use periodic boundary conditions to study this king of system?
- If yes, why?
- If yes, what are the advantages of this approach over the study of an isolated system (a nanotube with a metal atom)?
Best regards,
Hatuey