2009/06/30 by Jin-Wu Jiang, Jie Chen, Jian‐Sheng Wang +2
Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Quantum, superfluid, helium dynamics #Thermal properties of materials #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.80.052301
published as Phys. Rev. B 80, 052301 (2009) · accepted by PRB, brief report, references added, typo corrected
arxiv created 2009/07/25 · openalex publication_date 2009/08/07 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We point out that the origin of the commonly occurred boundary temperature jump in the application of No\ifmmode \acutes\else 's\fie-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.