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Peer-reviewedCC BYnpj Computational Materials

First-principles phonon physics using the Pheasy code

  • Changpeng Lin1,2
  • Jian Wei Han3
  • Ben Xu4
  • Nicola Marzari5,2
5 affiliations
  1. 1Present Address: Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK
  2. 2Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
  3. 3State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing, PR China
  4. 4Graduate School of China Academy of Engineering Physics, Beijing, PR China
  5. 5Laboratory for Materials Simulations, Paul Scherrer Institut, Villigen, PSI Switzerland
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Abstract

Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current approaches to derive the interatomic force constants (IFCs) of lattice potential become challenging and sometimes infeasible when going beyond third-order anharmonicity, due to the combinatorial explosion in the number of higher-order IFCs. In this work, we present a robust and user-friendly program, Pheasy, which reliably reconstructs the prescribed potential energy surface of crystalline solids via a Taylor expansion of arbitrarily high order. Given force-displacement datasets, the program enables an efficient and accurate extraction of IFCs using advanced machine-learning algorithms, and further calculates a wide range of harmonic and anharmonic phonon related properties. We show in three prototypical examples how the obtained IFCs have been successfully applied to study anharmonic lattice dynamics and thermal transport. Through these detailed benchmarks, we have also identified the optimal approach for IFC extractions and offered general guidelines for high-fidelity lattice-dynamical simulations, addressing the large uncertainties in the IFCs extracted from existing various schemes. Overall, the Pheasy project aims to create a phonon code ecosystem that connects diverse phonon simulation platforms and offers access to the broad research community.

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Cite

BibTeXRIS
BibTeX
@article{lin2026firstprinciples,
  title = {{First-principles phonon physics using the Pheasy code}},
  author = {Changpeng Lin and Jian Wei Han and Ben Xu and Nicola Marzari},
  journal = {npj Computational Materials},
  year = {2026},
  month = jun,
  doi = {10.1038/s41524-026-02163-1},
  url = {https://doi.org/10.1038/s41524-026-02163-1},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - First-principles phonon physics using the Pheasy code
AU  - Changpeng Lin
AU  - Jian Wei Han
AU  - Ben Xu
AU  - Nicola Marzari
PY  - 2026
DA  - 2026/06/24
JO  - npj Computational Materials
DO  - 10.1038/s41524-026-02163-1
UR  - https://doi.org/10.1038/s41524-026-02163-1
AB  - Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current approaches to derive the interatomic force constants (IFCs) of lattice potential become challenging and sometimes infeasible when going beyond third-order anharmonicity, due to the combinatorial explosion in the number of higher-order IFCs. In this work, we present a robust and user-friendly program, Pheasy, which reliably reconstructs the prescribed potential energy surface of crystalline solids via a Taylor expansion of arbitrarily high order. Given force-displacement datasets, the program enables an efficient and accurate extraction of IFCs using advanced machine-learning algorithms, and further calculates a wide range of harmonic and anharmonic phonon related properties. We show in three prototypical examples how the obtained IFCs have been successfully applied to study anharmonic lattice dynamics and thermal transport. Through these detailed benchmarks, we have also identified the optimal approach for IFC extractions and offered general guidelines for high-fidelity lattice-dynamical simulations, addressing the large uncertainties in the IFCs extracted from existing various schemes. Overall, the Pheasy project aims to create a phonon code ecosystem that connects diverse phonon simulation platforms and offers access to the broad research community.
SN  - 2057-3960
ER  -