2004/08/10 by Lin-Wang Wang, Lin‐Wang Wang, Wang, Lin-Wang
Engineering · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0408224
15 pages, 5 figures
arxiv created 2004/08/10 · openalex publication_date 2004/08/10 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This new method is based on a method we developed previously, but with an essential change in solving the Schrodinger's equation. As a result of this change, the scattering states can be solved at any given energy. Compared to the previous method, the current method is faster and numerically more stable. The total computational time of the current method is similar to a conventional ground state calculation. Details of the procedure is presented in the current paper.