Anharmonic-LATtice-DYNamics (ALATDYN)

• 1. Introduction
  • 1.1. What is ALATDYN?
  • 1.2. Citation
  • 1.3. Acknowledgment
  • 1.4. Contact
• 2. Theory
  • 2.1. General symmetries of the problem
  • 2.2. Point and/or space group symmetries
  • 2.3. Variational approach using Bogoliubov’s inequality
    • Choice of variational parameter
    • Preserve acoustic sum rule
    • Divergence in dynamic displacement correlations
  • 2.4. Elastic constants
  • 2.5. Gruneisen parameter
  • 2.6. Phonon Boltzmann Transport Equation
    • Iterative
    • Direct
• 3. Download
• 4. Installation
  • 4.1. Requirement
  • 4.2. Install
    • FOCEX
    • SCOP8
    • THERMACOND
• 5. Running FOCEX
  • 5.1. Preliminaries
  • 5.2. Workflow of FOCEX
  • 5.3. Description of input and output files
  • 5.4. Example of Running FOCEX
    • Ge
• 6. Running THERMACOND
  • 6.1. Workflow of THERMACOND
  • 6.2. Description of input and output files
  • 6.3. Example
• 7. Running SCOP8
  • 7.1. Workflow of SCOP8
  • 7.2. Description of input and output files
  • 7.3. Example
• 8. FAQ

Note

This project is under active development.