A uniform source-and-sink scheme for calculating thermal conductivity by nonequilibrium molecular dynamics.
Cao BY, Li YW.
Cao BY, et al.
J Chem Phys. 2010 Jul 14;133(2):024106. doi: 10.1063/1.3463699.
J Chem Phys. 2010.
PMID: 20632747
Muller-Plathe, J. Chem. Phys. 106, 6082 (1997)] and improved relaxation [B. Y. Cao, J. Chem. Phys. 129, 074106 (2008)] methods, is developed to calculate the thermal conductivity by nonequilibrium molecular dynamics (NEMD). The uniform internal heat source and sink …
Muller-Plathe, J. Chem. Phys. 106, 6082 (1997)] and improved relaxation [B. Y. Cao, J. Chem. Phys. 129, 074106 (2008)] methods, is de …