Recently, I face to a problem about Hamiltonian: As far as I know, the systemic
Hamiltonian can be written as following:
H=T+V(NA)+V(NL)+V(eff)
above four terms are kinetic energy, neutral atom potential, non-local potential and effictive potential, respectively.
and V(eff)=V(ext)+V(xc)+V(H)
three terms are external potential, exchange-corrlation term and Hartree term, respectively.
If I deformed our structure such as CNT(9,0), and produced a nano-device, how does the deformation effect every term in Hamiltonian? Are there some differences for device under or/not external bias voltage?
Thank you very much!
I am worried about it for long time!