Author Topic: how does the deformation effect every term in Hamiltonian?  (Read 4551 times)

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Offline renren123123

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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!
« Last Edit: April 9, 2009, 15:40 by renren123123 »

Offline Nordland

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Re: how does the deformation effect every term in Hamiltonian?
« Reply #1 on: April 10, 2009, 12:22 »
Well, I don't see any reason to be worried - it is the fundemental mechanics behind it all.

As you change the position of the atoms, and you can the position of that atoms,
and therefore you will change the kinetic energy and the non-local part of the potential, as they depend on the geometry of the system. The effective potential, all the terms, depend on the electron density,
and since the electron density always will change as you change the system.

Therefore all the parts of the hamiltonian is also in perfect connection as you change as you introduce a deformation.