Quantum Transport Calculations Using Periodic Boundary Conditions

Details Quantum Transport Calculations Using Periodic Boundary Conditions Quantum Transport Calculations Using Periodic Boundary Conditions

2004-08-10

arxiv.org/abs/cond-mat/0408222v1

Physics

Condensed Matter

Materials Science

9 pages, 6 figures

Scientific paper

10.1103/PhysRevB.72.045417

An efficient new method is presented to calculate the quantum transports
using periodic boundary conditions. This method allows the use of conventional
ground state ab initio programs without big changes. The computational effort
is only a few times of a normal ground state calculation, thus it makes
accurate quantum transport calculations for large systems possible.

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