Molecular dynamics with quantum heat baths: results for nanoribbons and nanotubes

Details Molecular dynamics with quantum heat baths: results for nanoribbons and nanotubes Molecular dynamics with quantum heat baths: results for nanoribbons and nanotubes

2009-07-19

arxiv.org/abs/0907.3256v1

Phys. Rev. B 80, 224302 (2009)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

9 pages, 9 figures

Scientific paper

10.1103/PhysRevB.80.224302

A generalized Langevin equation with quantum baths (QMD) for thermal transport is derived with the help of nonequilibrium Green's function (NEGF) formulation. The exact relationship of the quasi-classical approximation to NEGF is demonstrated using Feynman diagrams of the nonlinear self energies. To leading order, the retarded self energies agree, but QMD and NEGF differ in lesser/greater self energies. An implementation for general systems using Cholesky decomposition of the correlated noises is discussed. Some means of stabilizing the dynamics are given. Thermal conductance results for graphene strips under strain and temperature dependence of carbon nanotubes are presented. The "quantum correction" method is critically examined.

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