Quantum transport calculations using periodic boundaryconditions
Journal Article
·
· Physical Review B
OSTI ID:861195
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Director. Office of Science. Office of AdvancedScientific Computing Research
- DOE Contract Number:
- DE-AC02-05CH11231
- OSTI ID:
- 861195
- Report Number(s):
- LBNL-55480; R&D Project: KX0410; BnR: KJ0102000; TRN: US0600275
- Journal Information:
- Physical Review B, Vol. 72; Related Information: Journal Publication Date: 2005
- Country of Publication:
- United States
- Language:
- English
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