Publications using kALDo¶
Preprints (5)¶
Jielan Li, Zekun Chen, Qian Wang, Han Yang, Ziheng Lu, Guanzhi Li, Shuizhou Chen, Yu Zhu, Xixian Liu, Junfu Tan, Mingfa Tang, Yichi Zhou, Claudio Zeni, Andrew Fowler, Daniel Zügner, Robert Pinsler, Matthew Horton, Tian Xie, Tie-Yan Liu, Haiguang Liu, Tao Qin, Bing Lv, Davide Donadio, Hongxia Hao, “Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning”, arXiv:2503.11568 (2025).
M. Yazdani-Kachoei, B. Rabihavi, I. E. Brumboiu, S. Mehdi Vaez Allaei, I. Di Marco, “Understanding the role of defects in the lattice transport properties of half-Heusler compounds: a machine learning analysis”, arXiv:2412.10794 (2024).
G. Romano, “Openbte: a solver for ab-initio phonon transport in multidimensional structures”, arXiv:2106.02764 (2021).
Y. Xia, “Self-Consistent Phonon Spectral Functions and Thermal Transport Beyond the Quasiparticle Approximation”, arXiv:2607.10211 (2026).
D. Park, Y. Peng, J. Deng, “Thermal conductivity of seifertite and pyrite-type SiO2: A comparative study”, arXiv:2605.16123 (2026).
2026 (13)¶
G. Barbalinardo, Z. Chen, D. Folkner, B. Li, N. W. Lundgren, N. Troup, A. Fiorentino, D. Donadio, “κALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials”, Comput. Phys. Commun., 110282 (2026).
V. Efremkin, S. Mossa, J.-L. Barrat, M. Holzmann, “Nonperturbative Computation of Thermal Conductivity Based on Path Integral Monte Carlo Methods”, Phys. Rev. Lett. 137, 096302 (2026).
F. Tao, X. Zhang, D. Tang, S. Maruyama, Y. Feng, “Bose–Einstein Phonon Statistics Explain Drastic Thermal Conductivity Reduction in SWCNT Bundles”, Nano Lett. 26, 3814–3822 (2026).
B. Póta, P. Ahlawat, G. Csányi, M. Simoncelli, “Thermal conductivity predictions with foundation atomistic models”, Nat. Commun. 17, 76391 (2026).
Z. Zhang, R. Ma, S. Lu, S. Volz, J. Chen, “Decoding thermal transport mechanisms induced by short-range order in amorphous system”, Phys. Rev. Research 8, 013007 (2026).
Y. Xia, “Quintic-anharmonicity-assisted three-phonon scattering: A previously overlooked same-order channel to four-phonon scattering”, Phys. Rev. B 114, L111202 (2026).
G. Santamaría et al., “Anharmonic Effects Revealed by Temperature-Dependent Phonon Lifetimes and Thermal Conductivities in a π-Conjugated Molecular Crystal”, J. Chem. Theory Comput. 22, 5742–5751 (2026).
H. Zhang et al., “Vibrational and diffusional thermal transport in amorphous and deeply supercooled liquid alumina”, Phys. Rev. B 113, 224318 (2026).
A. Jain et al., “Four-phonon thermal conductivity: Numerical sensitivities, convergence, and machine-learning acceleration”, J. Appl. Phys. 140, 085101 (2026).
E. Akirmak et al., “Structural Origin of Thermal Transport in Industrial Borosilicate Glasses”, J. Am. Ceram. Soc. 109, e70856 (2026).
R. Wang et al., “Experimental evidence of diffuson-dominated thermal transport in amorphous diamond-like carbon nanowires”, Appl. Phys. Lett. 128, 113101 (2026).
Y. Han et al., “Broad-spectrum phonon suppression by ferroelectric domain walls for tunable thermal conductivity in BiFeO3”, Phys. Scr. 101, 216004 (2026).
J. Sena et al., “Configurational Contribution to the Thermodynamic Driving Force for Crystallization”, Int. J. Appl. Glass Sci. 17, e70054 (2026).
2025 (28)¶
S. Mu, J. T. Heron, M. E. Manley, B. Liao, “Tailoring thermal transport in (Sc, Yb) AlN thin films to the glassy limit”, Appl. Phys. Lett. 126, 042201 (2025).
M. Grumet, “Computational Raman Spectroscopy for Solid-State Ion Conductors”, Ph.D. thesis, Technical University of Munich (2025).
M. Jakhar, P. Chauhan, A. Kumar, R. Pandey, “Theoretical advances in predicting the thermoelectric performance of materials”, 2D Mater. 12, 013001 (2025).
S. Nayeb Sadeghi, S. Lee, K. Esfarjani, “THERMACOND, a code to compute lattice thermal conductivity from harmonic and anharmonic force constants”, npj Comput. Mater. 11, 303 (2025).
A. J. McGaughey, L. Lindsay, H. Bao, T. Hamakawa, R. Juneja, S. Li, X. Zhang, “Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages”, J. Appl. Phys. 138, 131101 (2025).
W. Zhou, C. Ke, S. Liu, “Two-dimensional ferroelectric crystal with temperature-invariant ultralow thermal conductivity”, Phys. Rev. B 112, 134307 (2025).
Y. Wang, N. Liang, X. Zhang, W. Yan, H. He, A. Fiorentino, B. Song, “Thermal transport in a 2D amorphous material”, Phys. Rev. X 15, 031077 (2025).
N. Liang, A. Fiorentino, B. Song, “Thermal transport in amorphous carbon nanotubes”, Phys. Rev. B 112, 094205 (2025).
Y. Luo, D. Mangtani, S. Peng, J. Yao, S. Kliavinek, M. Bernardi, “Tensor Learning and Compression of N-Phonon Interactions”, Phys. Rev. Lett. 135, 126101 (2025).
X. Sun, R. Chen, N. Yang, S. Hu, “Anisotropic lattice thermal conductivity in Sn2S3: Role of rattling modes in phonon transport”, Phys. Rev. B 112, 125401 (2025).
Y. Dong, H. Cheng, Y. Ding, X. Zhang, L. Yan, R. Deng, “Thermal Transport Modulation via Interfacial Vacancy Defects in Carbon/Boron Nitride Heteronanotubes”, Langmuir 41, 23214 (2025).
K. Esfarjani, J. Shiomi, “Fundamentals and advances in thermal transport in thermoelectric materials”, MRS Bull. 50, 935 (2025).
X. Xiang, “Quantifying Thermal Transport Channels in Complex Materials”, Ph.D. thesis (2025).
T. Liang, W. Jiang, K. Xu, H. Bu, Z. Fan, W. Ouyang, J. Xu, “PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations”, J. Appl. Phys. 138, 075101 (2025).
L. Manunza, R. Dettori, A. Cappai, C. Melis, “Investigating Thermal Conductivity in Graphene Moiré Superlattices Through Approach-to-Equilibrium Molecular Dynamics”, C 11, 46 (2025).
F. Liu, R. Mao, Z. Liu, J. Du, P. Gao, “Probing phonon transport dynamics across an interface by electron microscopy”, Nature, 1–6 (2025).
X. Zhu, J. Sun, Y. Xiong, S. Li, X. Liu, “Research on thermal transport mechanism of amorphous hafnia based on quasi-harmonic Green-Kubo theory combined with hydrodynamic extrapolation method”, Acta Phys. Sin. 74, 116302 (2025).
A. Fiorentino, P. Pegolo, S. Baroni, D. Donadio, “Effects of colored disorder on the heat conductivity of SiGe alloys from first principles”, Phys. Rev. B 111, 134205 (2025).
L. Guo, Y. Liu, Z. Chen, H. Yang, D. Donadio, B. Cao, “Generative deep learning for predicting ultrahigh lattice thermal conductivity materials”, npj Comput. Mater. 11, 97 (2025).
E. Akirmak-Yamac, S. S. Sørensen, R. S. Welch, M. M. Smedskjaer, C. J. Wilkinson, “Comparing the vibrational properties of common glass interatomic potentials”, J. Am. Ceram. Soc., e20517 (2025).
J. Park, A. M. Ganose, Y. Xia, “Advances in Theory and Computational Methods for Next-Generation Thermoelectric Materials”, Appl. Phys. Rev. 12, 011339 (2025).
Y. Wang, Z. Fan, P. Qian, M. A. Caro, T. Ala-Nissila, “Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics”, Phys. Rev. B 111, 094205 (2025).
A. Castellano, J. P. Alvarinhas Batista, O. Hellman, M. J. Verstraete, “Mode-coupling formulation of heat transport in anharmonic materials”, Phys. Rev. B 111, 094306 (2025).
L. Guo, Y. Liu, L. Yang, B. Cao, “Lattice dynamics modeling of thermal transport in solids using machine-learned atomic cluster expansion potentials: A tutorial”, J. Appl. Phys. 137, 081101 (2025).
H. Nakamura, N. Karasawa, “Anharmonicity-induced thermal rectification of a single diblock molecular junction inspired by the Aviram–Ratner diode”, Nanoscale 17, 7402 (2025).
P. Ying, W. Zhou, L. Svensson, E. Fransson, F. Eriksson, K. Xu, T. Liang, B. Song, S. Chen, P. Erhart, Z. Fan, “Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials”, J. Chem. Phys. 162, 064109 (2025).
Z. Zeng, Z. Fan, M. Simoncelli, C. Chen, T. Liang, Y. Chen, B. Cheng, “Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3”, Proc. Natl. Acad. Sci. U.S.A. 122, e2415664122 (2025).
S. Li, L. Fang, T. Liu, X. Wang, B. Liu, Y. Zhang, X. Lv, L. Wei, “Machine learning-accelerated molecular dynamics calculations for investigating the thermal modulation by ferroelectric domain wall in KTN single crystals”, Comput. Mater. Sci. 249, 113674 (2025).
2024 (16)¶
E. Drigo, “Thermoelectric effects in polar liquids and ionic conductors”, Ph.D. thesis, SISSA (2024).
A. Fiorentino, “Advances in lattice thermal transport in crystals and glasses”, Ph.D. thesis, SISSA (2024).
P. Rasmussen, S. S. Sørensen, “Thermal conductivity in modified sodium silicate glasses is governed by modal phase changes”, J. Chem. Phys. 161, 154506 (2024).
D. A. Folkner, Z. Chen, G. Barbalinardo, F. Knoop, D. Donadio, “Elastic moduli and thermal conductivity of quantum materials at finite temperature”, J. Appl. Phys. 136, 221101 (2024).
Z. Cai, S. Lin, C. Zhao, “Anomalous Diffuson and Locon-Dominated Wigner Multi-Channel Thermal Transport in Disordered and Shear-Aligned Polymers”, Macromolecules 57, 4315 (2024).
D. Tisi, F. Grasselli, L. Gigli, M. Ceriotti, “Thermal transport of Li3PS4 solid electrolytes with ab initio accuracy”, Phys. Rev. Mater. 8, 065403 (2024).
A. Fiorentino, E. Drigo, S. Baroni, P. Pegolo, “Unearthing the foundational role of anharmonicity in heat transport in glasses”, Phys. Rev. B 109, 224202 (2024).
F. Eriksson, “Beyond Perturbation: Modeling Anharmonicity in Materials”, Ph.D. thesis, Chalmers University of Technology (2024).
H. Dong, Z. Li, B. Sun, Y. Zhou, L. Liu, J.-Y. Yang, “Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials”, Mater. Today Commun. 39, 109213 (2024).
P. Yox, F. T. Cerasoli, A. Sarkar, G. Amobi, G. Viswanathan, J. Voyles, O. L. Lebedev, D. Donadio, K. Kovnir, “Organizing Chaos: Boosting Thermoelectric Properties by Ordering the Clathrate Framework of Ba8Cu16As30”, Chem. Mater. 36, 3925–3932 (2024).
A. F. Harper, K. Iwanowski, W. C. Witt, M. C. Payne, M. Simoncelli, “Vibrational and thermal properties of amorphous alumina from first principles”, Phys. Rev. Mater. 8, 043601 (2024).
Z. Fan, Y. Xiao, Y. Wang, P. Ying, S. Chen, H. Dong, “Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials”, J. Phys.: Condens. Matter 36, 245901 (2024).
C. Yuan, S. S. Sørensen, T. Du, Z. Zhang, Y. Song, Y. Shi, J. Neuefeind, M. M. Smedskjaer, “Lattice dynamics and heat transport in zeolitic imidazolate framework glasses”, J. Chem. Phys. 160, 124502 (2024).
G. Yang, Y.-B. Liu, L. Yang, B.-Y. Cao, “Machine-learned atomic cluster expansion potentials for fast and quantum-accurate thermal simulations of wurtzite AlN”, J. Appl. Phys. 135, 085105 (2024).
P. Pegolo, F. Grasselli, “Thermal transport of glasses via machine learning driven simulations”, Front. Mater. 11, 1369034 (2024).
J. Hunt, “First-principles calculations of anharmonic phonons in diamond and silicon at high temperature and pressure”, Ph.D. thesis, University of Edinburgh (2024).
2023 (8)¶
Z. Cai, S. Lin, M. R. Ahmadian-Yazdi, “Diffuson-Dominated and Ultra Defect-Tolerant Two-Channel Thermal Transport in Hybrid Halide Perovskites”, Adv. Funct. Mater. 34, 2307648 (2023).
V. Kuryliuk, V. Shevchenko, “Computational Study of the Thermal Transport Properties of Hollow-Core Si Nanowires”, IEEE 13th International Conference IEEE NAP (2023).
A. Fiorentino, P. Pegolo, S. Baroni, “Hydrodynamic finite-size scaling of the thermal conductivity in glasses”, npj Comput. Mater. 9, 157 (2023).
X. Xiang, S. Patinet, S. Volz, Y. Zhou, “Quasilocalized vibrational modes as efficient heat carriers in glasses”, Int. J. Heat Mass Transf. 210, 124150 (2023).
A. Fiorentino, S. Baroni, “From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses”, Phys. Rev. B 107, 054311 (2023).
G. Benenti, D. Donadio, S. Lepri, R. Livi, “Non-Fourier heat transport in nanosystems”, Riv. Nuovo Cimento 46, 105–161 (2023).
V. Kuryliuk, O. Tyvonovych, S. Semchuk, “Impact of Ge clustering on the thermal conductivity of SiGe nanowires: atomistic simulation study”, Phys. Chem. Chem. Phys. 25, 6263–6269 (2023).
P. Pegolo, “Charge and heat transport in ionic conductors”, Ph.D. thesis, SISSA (2023).
2022 (12)¶
L. Yang, B.-Y. Cao, “Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature”, Phys. Status Solidi RRL 16, 2200217 (2022).
A. Cepellotti, J. Coulter, A. Johansson, N. S. Fedorova, B. Kozinsky, “Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations”, JPhys Mater. 5, 035003 (2022).
J. Chen, L. Meng, “Computational Study of the Thermal Rectification Properties of a Graphene-Based Nanostructure”, ACS Omega 7, 28030–28040 (2022).
S. S. Sørensen, P. P. Cielecki, H. Johra, M. Bockowski, E. Skovsen, Y. Yue, M. M. Smedskjaer, “Thermal conduction in a densified oxide glass: Insights from lattice dynamics”, Mater. Today Commun. 32, 104160 (2022).
F. Eriksson, “Development and application of techniques for predicting and analysing phonon-derived materials properties”, Ph.D. thesis, Chalmers University of Technology (2022).
G. Barbalinardo, Z. Chen, H. Dong, Z. Fan, D. Donadio, “Barbalinardo et al. Reply”, Phys. Rev. Lett. 128, 259602 (2022).
D. Bruns, “Theory and molecular simulation of lattice vibrational heat transport in carbon nanotubes”, Ph.D. thesis, University of British Columbia (2022).
D. Bruns, A. Nojeh, A. S. Phani, J. Rottler, “Comment on ‘Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling’”, Phys. Rev. Lett. 128, 259601 (2022).
A. El Sachat, P. Xiao, D. Donadio, F. Bonell, M. Sledzinska, A. Marty, C. Vergnaud, H. Boukari, M. Jamet, G. Arregui, Z. Chen, F. Alzina, C. M. Sotomayor Torres, E. Chavez-Angel, “Effect of crystallinity and thickness on thermal transport in layered PtSe2”, npj 2D Mater. Appl. 6, 32 (2022).
Z. Zhang, Y. Guo, M. Bescond, J. Chen, M. Nomura, S. Volz, “How coherence is governing diffuson heat transfer in amorphous solids”, npj Comput. Mater. 8, 96 (2022).
P. Pegolo, S. Baroni, F. Grasselli, “Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations”, npj Comput. Mater. 8, 24 (2022).
2021 (4)¶
B. Zhang, Z. Fan, C. Zhao, X. Gu, “GPU_PBTE: an efficient solver for three and four phonon scattering rates on graphics processing units”, J. Phys.: Condens. Matter 33, 495901 (2021).
R. Hanus, R. Gurunathan, L. Lindsay, M. T. Agne, J. Shi, S. Graham, G. J. Snyder, “Thermal transport in defective and disordered materials”, Appl. Phys. Rev. 8, 031311 (2021).
G. Barbalinardo, Z. Chen, H. Dong, Z. Fan, D. Donadio, “Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling”, Phys. Rev. Lett. 127, 025902 (2021).
N. W. Lundgren, G. Barbalinardo, D. Donadio, “Mode Localization and Suppressed Heat Transport in Amorphous Alloys”, Phys. Rev. B 103, 024204 (2021).
2020 (2)¶
R. Anufriev, C. Glorieux, G. Diebold, “Advances in photothermal and photoacoustic metrology”, J. Appl. Phys. 128, 240402 (2020).
G. Barbalinardo, “Unraveling Heat Transport in Complex Materials: From Glasses to Nanostructures”, Ph.D. thesis, University of California, Davis (2020).