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In ab initio calculation, the nonorthogonal atomic basis set can be used to calculate dc transport properties. For ac transport properties such as the transient current, however, the basis set must be orthogonalized.
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In ab initio calculation, the nonorthogonal atomic basis set can be used to calculate dc transport properties. For ac transport properties such as the transient current, however, the basis set must be orthogonalized.
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In order to use this formalism [Eq. ] correctly, one must be careful in the self-energy calculation where one usually adds a small imaginary part to the real energy E→E+iη in order to resolve the retarded or advanced self-energies. Unfortunately, this parameter η will introduce many spurious poles in the lower half plane with imaginary part of the poles less than η. This has no effect on ac current if it is calculated directly. However, if the theorem of residue is used such as Eq. the transient behavior will be dominated by spurious poles. To eliminate this effect, one has to calculate the self-energy by setting η=0.
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In order to use this formalism [Eq.] correctly, one must be careful in the self-energy calculation where one usually adds a small imaginary part to the real energy E → E + i η in order to resolve the retarded or advanced self-energies. Unfortunately, this parameter η will introduce many spurious poles in the lower half plane with imaginary part of the poles less than η. This has no effect on ac current if it is calculated directly. However, if the theorem of residue is used such as Eq. the transient behavior will be dominated by spurious poles. To eliminate this effect, one has to calculate the self-energy by setting η = 0.
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We have checked that the oscillation is not due to the bound states in the scattering region by increasing the size of simulation box (Ref.).
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We have checked that the oscillation is not due to the bound states in the scattering region by increasing the size of simulation box (Ref.).
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G. Stefanucci, Phys. Rev. B 75, 195115 (2007). 10.1103/PhysRevB.75.195115
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Stefanucci, G.1
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