Journal
PHYSICAL REVIEW B
Volume 78, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.245118
Keywords
density functional theory; eigenvalues and eigenfunctions; Green's function methods; matrix algebra
Funding
- NSF [ECS-0622146]
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A method is presented to evaluate self-energy matrices used in the Green's function formulation of transport calculations. By adding a complex absorbing potential to the Hamiltonian of a semi-infinite lead, the problem of inverting an infinite-dimensional matrix is transformed into a finite-dimensional eigenvalue problem. The self-energies are calculated for all energies at once and can be tabulated for a given system. Examples are presented to show the accuracy of the approach.
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