Quantum transport calculations using periodic boundaryconditions

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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 groundstate calculations, thus is makes accurate quantum transport calculations for large systems possible.

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Wang, Lin-Wang June 15, 2004.

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Description

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 groundstate calculations, thus is makes accurate quantum transport calculations for large systems possible.

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  • Journal Name: Physical Review B; Journal Volume: 72; Related Information: Journal Publication Date: 2005

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  • Report No.: LBNL--55480
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 861195
  • Archival Resource Key: ark:/67531/metadc785573

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • June 15, 2004

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • Sept. 22, 2017, 3:08 p.m.

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Wang, Lin-Wang. Quantum transport calculations using periodic boundaryconditions, article, June 15, 2004; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc785573/: accessed November 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.