Publications using kALDo¶
Preprints (9)¶
Wenjie Zhou, Shi Liu, Two-dimensional ferroelectric crystal with temperature-invariant ultralow thermal conductivity
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.
Aloïs Castellano, J.P. Alvarinhas Batista, Olle Hellman, and Matthieu J. Verstraete, Mode-coupling formulation of heat transport in anharmonic materials.
B Pota, P Ahlawat, G Csanyi, M Simoncelli, Thermal Conductivity Predictions with Foundation Atomistic Models.
Penghua Ying, Wenjiang Zhou, Lucas Svensson, Erik Fransson, Fredrik Eriksson, Ke Xu, Ting Liang, Bai Song, Shunda Chen, Paul Erhart, Zheyong Fan, Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials.
Yanzhou Wang, Zheyong Fan, Ping Qian, Miguel A Caro, Tapio Ala-Nissila, Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics.
Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio,Effects of colored disorder on the heat conductivity of SiGe alloys from first principles.
Zezhu Zeng, Zheyong Fan, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, Bingqing Cheng,Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3.
G Romano, Openbte: a solver for ab-initio phonon transport in multidimensional structures.
2025 (1)¶
Shun Li, Lantao Fang, Tao Liu, Xuping Wang, Bing Liu, Yuanyuan Zhang, Xianshun Lv, Lei 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 (15)¶
Enrico Drigo, Thermoelectric effects in polar liquids and ionic conductors.
Alfredo Fiorentino, Advances in lattice thermal transport in crystals and glasses.
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).
Zhuangli Cai, Shangchao Lin, and Changying Zhao, Anomalous Diffuson and Locon-Dominated Wigner Multi-Channel Thermal Transport in Disordered and Shear-Aligned Polymers, Macromolecules (2024).
Davide Tisi, Federico Grasselli,Lorenzo Gigli, Michele Ceriotti, Thermal transport of Li3PS4 solid electrolytes with ab initio accuracy, Phys. Rev. Mater. 8, 065403 (2024).
Alfredo Fiorentino, Enrico Drigo, Stefano Baroni, Paolo Pegolo, Unearthing the foundational role of anharmonicity in heat transport in glasses, Phys. Rev. B 109, 224202 (2024).
Fredrik Eriksson, Beyond Perturbation: Modeling Anharmonicity in Materials
Haoyu Dong, Zhiqiang Li, Baole Sun, Yanguang Zhou, Linhua Liu, Jia-Yue Yang, Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials, Mater. Today Commun. 39 109213 (2024).
Philip Yox, Frank T Cerasoli, Arka Sarkar, Genevieve Amobi, Gayatri Viswanathan, Jackson Voyles, Oleg l Lebedev, Davide Donadio, Kirill Kovnir, Organizing Chaos: Boosting Thermoelectric Properties by Ordering the Clathrate Framework of Ba8Cu16As30, Chem. Mater., 36(8), 3925-3932 (2024).
Angela F. Harper, Kamil Iwanowski, William C. Witt, Mike C. Payne, Michele Simoncelli, Vibrational and thermal properties of amorphous alumina from first principles,Phys. Rev. Mater. 8, 043601 (2024).
Zheyong Fan, Yang Xiao,Yanzhou Wang, Penghua Ying,Shunda Chen, Haikuan Dong, Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials, J. Condens. Matter Phys. 36 (24), 245901 (2024).
Yuan, C., Sørensen, S.S., Du, T., Zhang, Z., Song, Y., Shi, Y., Neuefeind, J. and Smedskjaer, M.M.,Lattice dynamics and heat transport in zeolitic imidazolate framework glasses., J. Chem. Phys, 160(12) (2024.
Guang Yang, Yuan-Bin Liu, Lei Yang, Bing-Yang Cao, Machine-learned atomic cluster expansion potentials for fast and quantum-accurate thermal simulations of wurtzite AlN, J. Appl. Phys. 135, 085105 (2024).
Paolo Pegolo, Federico Grasselli, Thermal transport of glasses via machine learning driven simulations, Front. Mater. 11, 1369034 (2024).
Jonathan Hunt, First-principles calculations of anharmonic phonons in diamond and silicon at high temperature and pressure
2023 (8)¶
Z Cai, S Lin, MR Ahmadian‐Yazdi,Diffuson-Dominated and Ultra Defect-Tolerant Two-Channel Thermal Transport in Hybrid Halide Perovskites, Adv. Funct. Mater, 34, 2307648 (2023)
Vasyl Kuryliuk,Viktoria Shevchenko, Computational Study of the Thermal Transport Properties of Hollow-Core Si Nanowires, IEEE 13th International Conference, NAP (2023).
Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Hydrodynamic finite-size scaling of the thermal conductivity in glasses Npj Comput. Mater. 9, 157 (2023).
Xing Xiang, Sylvain Patinet, Sebastian Volz, Yanguang Zhou, Quasilocalized vibrational modes as efficient heat carriers in glasses,
Alfredo Fiorentino, Stefano Baroni, From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses, Phys. Rev. B 107, 054311 (2023).
Giuliano Benenti, Davide Donadio, Stefano Lepri, Roberto Livi, Non-Fourier heat transport in nanosystems, La Rivista del Nuovo Cimento, 46(3), 105-161 (2023).
Vasyl Kuryliuk, Ostap Tyvonovych, Sviatoslav Semchuk, Impact of Ge clustering on the thermal conductivity of SiGe nanowires: atomistic simulation study, Phys. Chem. Chem. Phys. 25(8), 6263-6269 (2023).
Paolo Pegolo, Charge and heat transport in ionic conductors
2022 (12)¶
Lei Yang, Bing-Yang Cao, Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature, Phys. Status Solidi-Rapid Res. Lett 16.11 2200217 (2022).
Andrea Cepellotti, Jennifer Coulter, Anders Johansson, Natalya S Fedorova, Boris Kozinsky, Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations, JPhys Materials 5.3 035003 (2022).
Junjie Chen, Lingyu Meng, Computational Study of the Thermal Rectification Properties of a Graphene-Based Nanostructure, ACS omega 7.32 28030-28040 (2022).
Søren S.Sørensen,Pawel P.Cielecki, Hicham Johra, Michal Bockowski, Esben Skovsen, Yuanzheng Yue, Morten M.Smedskjaer, Thermal conduction in a densified oxide glass: Insights from lattice dynamics, Mater. Today Commun. 32 104160 (2022).
Fredrik Eriksson, Development and application of techniques for predicting and analysing phonon-derived materials properties.
Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong, Zheyong Fan, Davide Donadio, Barbalinardo et al. Reply, Phys. Rev. Lett. 128, 259602 (2022).
Daniel Bruns, Theory and molecular simulation of lattice vibrational heat transport in carbon nanotubes.
Daniel Bruns, Alireza Nojeh, A. Srikantha Phani, and Jörg Rottler, Comment on “Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling”, Phys. Rev. Lett. 128, 259601 (2022).
Alexandros El Sachat, Peng Xiao, Davide Donadio, Frédéric Bonell, Marianna Sledzinska, Alain Marty, Céline Vergnaud, Hervé Boukari, Matthieu Jamet, Guillermo Arregui, Zekun Chen, Francesc Alzina, Clivia M. Sotomayor Torres & Emigdio Chavez-Ange, Effect of crystallinity and thickness on thermal transport in layered PtSe2, NPJ 2D Mater. Appl. 6(1), 32 (2022).
Zhongwei Zhang, Yangyu Guo, Marc Bescond, Jie Chen, Masahiro Nomura , Sebastian Volz, How coherence is governing diffuson heat transfer in amorphous solids, Npj Comput. Mater. 8, 96 (2022).
Paolo Pegolo, Stefano Baroni, Federico Grasselli, Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations Npj Comput. Mater. 8(1), 24 (2022).
2021 (4)¶
Bo Zhang, Zheyong Fan, Changying Zhao, Xiaokun Gu, GPU_PBTE: an efficient solver for three and four phonon scattering rates on graphics processing units J. Phys.: Condens. Matter 33 495901 (2021).
Riley Hanus, Ramya Gurunathan, Lucas Lindsay, Matthias T. Agne, Jingjing Shi, Samuel Graham, G. Jeffrey Snyder, Thermal transport in defective and disordered materials Appl. Phys. Rev. 8, 031311 (2021).
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).
Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio, Mode Localization and Suppressed Heat Transport in Amorphous Alloys, Phys. Rev. B 103, 024204 (2021).