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Updated: Jul 11, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Heat conductivity from energy-density fluctuations.
Enrico Drigo1, Maria Grazia Izzo1, Stefano Baroni1,2
1SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy.
This study introduces a new Green-Kubo method to calculate heat conductivity using energy-density fluctuations, simplifying calculations for extended systems. The approach bypasses complex energy flux equations, offering a more direct computational pathway.
Area of Science:
- Computational Physics
- Materials Science
- Thermodynamics
Background:
- Calculating heat conductivity is crucial for materials design.
- Traditional Green-Kubo methods often rely on energy-current fluctuations, which can be complex to model.
- Existing alternative methods may use mass-density fluctuations, presenting a different approach.
Purpose of the Study:
- To develop a novel Green-Kubo-based method for computing heat conductivity.
- To leverage energy-density fluctuations instead of energy-current fluctuations.
- To provide a computationally efficient alternative for extended systems.
Main Methods:
- Utilized classical Green-Kubo theory of linear response.
- Employed energy-density fluctuations to determine heat conductivity.
- Applied cepstral analysis and Bayesian extrapolation to evaluate correlation functions.
- Calculated long-wavelength and low-frequency limits of the correlation function.
Main Results:
- Successfully computed the heat conductivity of extended systems.
- Demonstrated the method's validity against standard current-based Green-Kubo results.
- Validated results for liquid argon, water, and amorphous silica.
- Compared the energy-density fluctuation method with a mass-density fluctuation technique.
Conclusions:
- The proposed energy-density fluctuation method is a viable alternative for calculating heat conductivity.
- This approach simplifies computations by avoiding the need for macroscopic energy flux expressions.
- The methodology shows good agreement with established techniques and offers a new direction for thermal transport studies.

