Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method
C A Alonso-Herrera,
J C Mixteco-Sánchez,
R Garibay-Alonso
Abstract:The thermal conductivity for the wurtzite ZnO is determined in the temperature range from 300 to 1100 K by using parallel tempering molecular dynamics within the Green-Kubo approach and a classical Morse-Born-Mayer-Coulomb hybrid interaction potential. Compared to other previous calculations for the thermal conductivity of common crystals within the same Green-Kubo and molecular dynamics approach, the used parallel tempering scheme shows some appealing improvements in the calculation of the time self-correlati… Show more
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