By name: thermoconductivity description: Thermal Conductivity (1 sub-skills: lattice-thermal-conductivity)
Thermal Conductivity
Skills Index
| Skill | Path | Description |
|---|---|---|
| Lattice Thermal Conductivity | lattice-thermal-conductivity/ |
Compute lattice thermal conductivity via phono3py (BTE), Green-Kubo MD, or QE+phono3py. Covers 2nd/3rd order force constants, linearized Boltzmann transport equation, and heat-flux autocorrelation methods. |
Method Quick Reference
- Method A (ASE + MACE + phono3py): Fastest. Uses MACE ML potential for forces, phono3py for 3rd-order IFCs and BTE solution. Best for rapid screening.
- Method B (Green-Kubo MD): Classical MD with MACE. Heat flux autocorrelation integrated via Green-Kubo relation. Good for high-T or strongly anharmonic systems.
- Method C (QE + phono3py): DFT-accurate. Uses Quantum ESPRESSO SCF for forces on displaced supercells, phono3py for BTE. Most expensive but most reliable.