kALDo. Thermal transport in crystalline and non-crystalline solids. Read the paper here.

Documentation

• Introduction
• Quick Install
  • Using pip and virtualenv
  • Development mode
• Interfacing with Other Codes
  • LAMMPS library setup
  • LAMMPS executable setup
  • Quantum Espresso setup
• Output Storage
  • Default Storage
  • Alternative Storage
• Code Architecture
• Main Features
• Examples
• How to cite
• Copyright
• Acknowledgements
• Other codes
• Project template
• How to contribute changes
  • Checklist for updates
  • Versioneer Auto-version

Theory

• Introduction
• Theory
  • Boltzman Transport Equation
  • Quasi-Harmonic Green Kubo
• Benchmarks applications
  • Ab initio silicon diamond
  • Amorphous silicon
  • References

API

• ForceConstants API Reference
• Phonons API Reference
• Conductivity API Reference

Tutorials

• Silicon diamond tutorial
  • Complie LAMMPS as shared-library of python ( 8 min)
  • Remote fetch and install source code from Github
  • Remote fetch supplyment files
  • Thermal transport simulation for silicon-bulk
    • Create phonons object
    • Calculate conductivities for infinite-size sample
    • Visualize harmonic properties using built-in plotter
    • Access and visualize properties calculated during simulations
    • Calculate and visualize and
• Amorphous silicon tutorial
  • Complie LAMMPS as shared-library of python ( 8 min)
  • Remote fetch and install source code from Github
  • Fetch supplyment data remotely
  • Thermal transport simulation for Amorphous-Silicon (a-Si)
    • Create phonons object
    • Access and visualize properties calculated during simulations
    • Calculate and visualize and

kALDo: Anharmonic Lattice Dynamics

• Index

• Module Index

• Search Page