Lattice thermal transport from phonon spectra beyond perturbation theory
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866914496191135744 |
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| author | Zeng, Zezhu Simoncelli, Michele Manolopoulos, David E. |
| author_facet | Zeng, Zezhu Simoncelli, Michele Manolopoulos, David E. |
| contents | We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces the corresponding quantum Kubo-transformed correlator, providing the basis for extension to anharmonic systems. Using PbTe as a benchmark and Cs$_3$Bi$_2$I$_6$Cl$_3$ as a strongly anharmonic test case, we show that the method captures both quasiparticle and non-Lorentzian spectra beyond perturbative quasiparticle theory, while yielding thermal conductivity in good agreement with experiment. This framework provides a direct route from classical molecular dynamics to quantum-mechanical Wigner heat transport in solids. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_19615 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Lattice thermal transport from phonon spectra beyond perturbation theory Zeng, Zezhu Simoncelli, Michele Manolopoulos, David E. Materials Science We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces the corresponding quantum Kubo-transformed correlator, providing the basis for extension to anharmonic systems. Using PbTe as a benchmark and Cs$_3$Bi$_2$I$_6$Cl$_3$ as a strongly anharmonic test case, we show that the method captures both quasiparticle and non-Lorentzian spectra beyond perturbative quasiparticle theory, while yielding thermal conductivity in good agreement with experiment. This framework provides a direct route from classical molecular dynamics to quantum-mechanical Wigner heat transport in solids. |
| title | Lattice thermal transport from phonon spectra beyond perturbation theory |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.19615 |