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Anharmonic phonons via quantum thermal bath simulations.

T Baird1, R Vuilleumier2, S Bonella1

  • 1Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

The Journal of Chemical Physics
|July 2, 2026
PubMed
Summary
This summary is machine-generated.

This study introduces the quantum thermal bath (QTB) method for calculating phonon dispersion relations, offering a computationally efficient alternative to existing techniques for capturing nuclear quantum effects (NQEs). The method shows promising accuracy and efficiency in analyzing lattice vibrations in crystalline solids.

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Area of Science:

  • Solid-state physics
  • Computational materials science
  • Quantum mechanics

Background:

  • Lattice vibrations (phonons) are crucial for understanding material properties like thermal and optical characteristics.
  • Anharmonic and nuclear quantum effects (NQEs) can significantly alter phonon behavior, especially in light elements or under extreme conditions.
  • Existing methods, like path integral molecular dynamics, accurately capture NQEs but are computationally expensive.

Purpose of the Study:

  • To introduce and explore the quantum thermal bath (QTB) method for calculating phonon dispersion relations.
  • To present a computationally efficient alternative for incorporating NQEs in phonon calculations.
  • To evaluate the accuracy and efficiency of the QTB method for solid neon.

Main Methods:

  • Utilized the quantum thermal bath (QTB) method to account for nuclear quantum effects (NQEs).
  • Calculated phonon dispersion relations for 1D systems and solid neon.
  • Compared the QTB method's performance against established techniques.

Main Results:

  • Demonstrated the noteworthy efficiency and accuracy of the QTB method for phonon dispersion calculations.
  • Successfully captured the influence of NQEs on lattice vibrations.
  • Provided a comprehensive analysis of the QTB method's advantages and limitations.

Conclusions:

  • The QTB method presents a computationally efficient and accurate approach for calculating phonon dispersion relations, especially when NQEs are significant.
  • This work is the first full exploration of QTB for this specific application.
  • The findings suggest QTB as a viable alternative for materials simulations involving quantum effects.