MD-GreenKubo-Thermal-Conductivity

Official Resources

• Source Repository: https://github.com/erny123/MD-GreenKubo-Thermal-Conductivity
• License: See repository

Overview

MD-GreenKubo-Thermal-Conductivity is a set of scripts and examples for computing thermal conductivity from molecular dynamics simulations using the Green–Kubo formalism. It targets the practical workflow of taking heat-flux outputs (e.g., from LAMMPS) and performing correlation/integration analysis.

Scientific domain: Thermal transport, molecular dynamics post-processing
Target user community: MD users computing thermal conductivity via Green–Kubo relations

Theoretical Methods

• Green–Kubo relations for thermal conductivity
• Equilibrium molecular dynamics (EMD) post-processing

Capabilities (CRITICAL)

• Thermal conductivity evaluation from heat-flux autocorrelation
• Example workflows and scripts for data analysis and fitting (as provided)

Inputs & Outputs

• Input formats: Heat-flux time series from MD (e.g., LAMMPS output) and associated metadata
• Output data types: Heat-flux autocorrelation functions; integrated thermal conductivity estimates

Interfaces & Ecosystem

• Often used with LAMMPS-produced heat flux outputs

Limitations & Known Constraints

• Requires careful statistical convergence (trajectory length, block averaging) and validation.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/erny123/MD-GreenKubo-Thermal-Conductivity

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: PUBLIC