Physics – Condensed Matter – Materials Science
Scientific paper
2009-06-10
Phys. Rev. B 80, 052301 (2009)
Physics
Condensed Matter
Materials Science
accepted by PRB, brief report, references added, typo corrected
Scientific paper
10.1103/PhysRevB.80.052301
We point out that the origin of the commonly occurred boundary temperature jump in the application of No\'se-Hoover heat bath in molecular dynamics is related to the edge modes, which are exponentially localized at the edge of the system. If heat baths are applied to these edge regions, the injected thermal energy will be localized thus leading to a boundary temperature jump. The jump can be eliminated by shifting the location of heat baths away from edge regions. Following this suggestion, a very good temperature profile is obtained without increasing any simulation time, and the accuracy of thermal conductivity calculated can be largely improved.
Chen Jie
Jiang Jin-Wu
Li Baowen
Wang Jian-Sheng
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