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Table of contents

  • 1. Introduction
    • 1.1. Simulation pipeline
    • 1.2. Core components
    • 1.3. Units
    • 1.4. Current scope
  • 2. Methodology
    • 2.1. Phonon modes
    • 2.2. Particle representation
    • 2.3. Grid temperature update
    • 2.4. Lifetime scattering
    • 2.5. Boundary scattering
    • 2.6. Heat flux and conductivity
    • 2.7. Statistical interpretation
  • 3. Material Data
    • 3.1. Directory layout
    • 3.2. POSCAR use
    • 3.3. Required HDF5 datasets
    • 3.4. Active modes
    • 3.5. Temperature range
    • 3.6. Full-zone expansion tool
    • 3.7. Synthetic material fallback
  • 4. Geometry and Boundaries
    • 4.1. Box geometry
    • 4.2. Mesh geometry
    • 4.3. Relative boundary selectors
    • 4.4. Thermal reservoirs
    • 4.5. Periodic boundaries
    • 4.6. Rough boundaries
    • 4.7. Grid construction
    • 4.8. Geometry validation workflow
  • 5. Requirements
    • 5.1. Build requirements
    • 5.2. Ubuntu packages
    • 5.3. Python plotting requirements
    • 5.4. Documentation requirements
    • 5.5. Material data requirements
  • 6. Installation
    • 6.1. Clone the repository
    • 6.2. Configure and build
    • 6.3. Run the tests
    • 6.4. Build without OpenMP
    • 6.5. Build the documentation
  • 7. Getting Started
    • 7.1. Run the cross-plane example
    • 7.2. Select the OpenMP thread count
    • 7.3. Start from a copied input
    • 7.4. Inspect the first results
    • 7.5. Plot a one-dimensional run
    • 7.6. Validate before a long run
  • 8. Input Files
    • 8.1. Canonical sections
    • 8.2. [geometry]
    • 8.3. [simulation]
    • 8.4. [boundary]
    • 8.5. [heat_source]
      • 8.5.1. Uniform profile keys
      • 8.5.2. Gaussian profile keys
    • 8.6. [io]
    • 8.7. Strict validation summary
  • 9. Tutorial
    • 9.1. Cross-plane conductivity
    • 9.2. In-plane transport with rough surfaces
    • 9.3. FinFET heating
    • 9.4. Create a new case
  • 10. Results and Analysis
    • 10.1. Result-directory naming
    • 10.2. convergence.txt
    • 10.3. Temperature convergence
    • 10.4. Particle balance
    • 10.5. Conductivity interpretation
    • 10.6. summary.txt diagnostics
    • 10.7. One-dimensional plots
    • 10.8. Three-dimensional plots
  • 11. Performance
    • 11.1. Release builds
    • 11.2. OpenMP
    • 11.3. Built-in profiling
    • 11.4. Scaling parameters
    • 11.5. Memory considerations
    • 11.6. Recommended scaling workflow
    • 11.7. Known performance hotspots
    • 11.8. Reproducibility
  • 12. Reference
    • 12.1. Command-line interface
    • 12.2. Boundary codes
    • 12.3. Output files
    • 12.4. Plotting commands
    • 12.5. Developer modules
    • 12.6. Tests
  • 13. Troubleshooting
    • 13.1. Unknown TOML key or section
    • 13.2. Boundary array length error
    • 13.3. Boundary region did not match a facet
    • 13.4. Periodic boundary validation failed
    • 13.5. Strict POSCAR loading failed
    • 13.6. HDF5 loading failed
    • 13.7. qdelaunay is missing
    • 13.8. OpenMP was not found
    • 13.9. Particle balance drifts
    • 13.10. The 3D run is too slow
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