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Overview
The last version is ver. ver. 2005-12-15
Overview
tight binding Hamiltonian
surface Green function, orthogonal basis
normal
use transfer matrix
Green function of the extended molecule, orthogonal basis
block matrix
total charge
in the equilibrium
total charge from the retarded Green function
total charge from contour integration
total charge from contour integration 2
total charge using modifed matsubara summaiton
in the non-equilibrium
in the non-equilibrium, TRANSIESTA's approach
current
derivation 1. time-dependent
derivation 2. time-independent
surface Green function, non-orthogonal basis
normal
use transfer matrix
block matrix, non-orthogonal basis
the case of
the case of
solve iteratively
solve directly
, another (easier) derivation
add boundary condition without any charge
meanings of the excess charge
some examples
an 1D chain
If site 0 is in the central region
If site0 and site1 are in the central region
an 1D chain with an impurity -- a dip structure
an impurity interacting with a atom
an impurity interacting with two atoms
junction -- a resonance peak
phase between the neibouring site
charge density in the non-orthogonal basis set
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kino 平成17年12月15日
, another (easier) derivation
