Physical interpretation of hopping between orthogonal orbitals

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Discussion Overview

The discussion revolves around the physical interpretation of hopping between orthogonal orbitals in the context of applying an electric field. Participants explore the implications of this setup on the Hamiltonian and the conditions under which hopping occurs, touching on theoretical aspects and potential models.

Discussion Character

  • Exploratory
  • Technical explanation
  • Debate/contested

Main Points Raised

  • One participant notes that applying an electric field introduces a term to the Hamiltonian, but questions how hopping arises between the orthogonal orbitals.
  • Another participant suggests that cross terms, such as ##c_2^{\dagger}c_1##, may be necessary to account for hopping.
  • A later reply reiterates the need for cross terms and seeks clarification on how these terms may arise in the context of the original question.
  • One participant introduces a perturbation Hamiltonian related to the electric field but admits a lack of knowledge about the specific system of orbitals in question.
  • A summary post emphasizes the inquiry into the cause of hopping between the orthogonal orbitals, mentioning that while the orbitals are assumed orthogonal for simplicity, there is likely some overlap in the true Hamiltonian that facilitates hopping.

Areas of Agreement / Disagreement

Participants express uncertainty regarding the mechanisms of hopping between the orbitals, with no consensus reached on how the cross terms contribute or how the overlap affects the hopping process.

Contextual Notes

Participants acknowledge that the orbitals are treated as orthogonal for convenience, but there is an implication of overlap in the actual Hamiltonian, which is considered small but significant for the discussion of hopping.

hokhani
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TL;DR
What causes hopping between orthogonal orbitals?
Suppose two orthogonal neighbouring orbitals ##|\phi _1 \rangle## and ##|\phi _2 \rangle## so that ##\langle \phi_1|\phi _2 \rangle =0##. Applying an electric field adds a new term ##u (c_1^{\dagger}c_1-c_2^{\dagger}c_2)## to the Hamiltonian which u is a constant potential. Obviously, we still have the hopping as ##\langle \phi_1|u (c_1^{\dagger}c_1-c_2^{\dagger}c_2)|\phi _2 \rangle =0##. I would like to know how the hopping arises between the two neighbouring orbitals.
 
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Cross terms including ##c_2^{\dagger}c_1##, etc. seems required.
 
anuttarasammyak said:
Cross terms including ##c_2^{\dagger}c_1##, etc. seems required.
Right, but my question is how this term may arise?
 
A familiat perterbation Hamiltonian in applying electric field is
H'=eEx
where
x=\sqrt{\frac{\hbar}{2m\omega}}(c+c^\dagger)
I do not have enough knowledge of your system ##|\phi_1>,|\phi_2>##.
 
hokhani said:
TL;DR Summary: What causes hopping between orthogonal orbitals?

Suppose two orthogonal neighbouring orbitals ##|\phi _1 \rangle## and ##|\phi _2 \rangle## so that ##\langle \phi_1|\phi _2 \rangle =0##. Applying an electric field adds a new term ##u (c_1^{\dagger}c_1-c_2^{\dagger}c_2)## to the Hamiltonian which u is a constant potential. Obviously, we still have the hopping as ##\langle \phi_1|u (c_1^{\dagger}c_1-c_2^{\dagger}c_2)|\phi _2 \rangle =0##. I would like to know how the hopping arises between the two neighbouring orbitals.
The orbital are assumed to be orthogonal for convenience but in the true Hamiltonian they are not. There is some overlap, it is considered tiny but it is this overlap that allows hopping. Check the tight-binding theory.
 

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