Amano T. First-Principles and ML Learning Study of Anharmonic Vibration...2025
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Amano T. First-Principles and ML Learning Study of Anharmonic Vibration...2025
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Total size: 15.29 MB
Added: 2 months ago (2025-06-25 13:12:01)
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Info Hash: B8CCC1F515971BE704B0D90300E8BD6419D18D66
Last updated: 6 hours ago (2025-09-13 12:36:57)
Description:
Textbook in PDF format
The book presents the author's development of two first-principles methods to calculate dielectric properties of materials based on anharmonic phonon and machine learning, and demonstrates an in-depth analysis of anharmonic crystals and molecular liquids. The anharmonic phonon method, combined with Born effective charges, is useful to study dielectric properties of crystals. The recently developed self-consistent phonon theory (SCPH) enables accurate simulations in strongly anharmonic materials. The author reveals that the combination of SCPH with the four-phonon scattering term accurately reproduces experimental spectra, and discusses how anharmonic phonon self-energies affect the dielectric properties