thermoconductivity

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.