How to cite

[1] for any work that used kALDo

[2] fundamental theory and implementations on Quasi-Harmonic Green Kubo (QHGK)

[3] participation ratio

[4] finite size thermal conductivity calculations with ALD-BTE

[5] path-integral MD (from GPUMD) + TDEP + kALDo work flow and elastic moduli calculations

[6] isotopic scattering based on Tamura formula and hydrodynamic extrapolation

References

[1] Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren, Davide Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020).

[2] L Isaeva, G Barbalinardo, D Donadio, S Baroni, Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, Nat. Commun 10: 3853 (2019)

[3] Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio, Mode Localization and Suppressed Heat Transport in Amorphous Alloys, Phys. Rev. B 103, 024204 (2021).

[4] Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio, Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling, Phys. Rev. Lett. 127, 025902 (2021).

[5] Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo, Florian Knoop, Davide Donadio, Elastic moduli and thermal conductivity of quantum materials at finite temperature, J. Appl. Phys. 136, 221101 (2024).

[6] Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio, Effects of colored disorder on the heat conductivity of SiGe alloys from first principles, Phys. Rev. B. 111, 134205 (2025).