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cond-mat.mtrl-sci2026
kALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials
Giuseppe Barbalinardo, Zekun Chen, Dylan Folkner +5
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned intera…
cond-mat.mtrl-sci2024
Elastic moduli and thermal conductivity of quantum materials at finite temperature
Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo +2
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-…