LAMMPS Plugins for Thermal Conductivity of 2D-Materials

  • Thermal conductivity calculation with effect of isotopes and quantum correction.
  • Velocity autocorrelation, Partial Density of States (PDOS), Full Density of States (FDOS) using multiple initial conditions.
  • Specific heat from FDOS as a function of temperature.

Software download links
Documentation download links
Frequently Asked Questions (FAQ)
  • LAMMPS Input files and analysis codes for thermal conductivity calculation : Thermal conductivity calculation plugins
  • Input scripts for PDOS, FDOS and Specific heat calculations: PDOS, FDOS and Specific heat calculation plugins

    • - Getting Started

    - User manual: LAMMPS Plugins for Thermal Conductivity of 2D-Materials

    		 Q. How can we calculate PDOS,DOS and Specific heat? A. you need to run the python program called DOS.py. It requires two input paramters : name of the LAMMPS dump file which contains velocity information and temperature at which you want to conpute specific heat. A command like this will work python DOS.py dump.lammps 300
    Q. What are the output files generated by DOS.py? A. DOS.py generates png images for velocity autocorrelation,partial density of states and total density of states more

    Published on September 6th, 2017

    Last updated on January 28th, 2020