Free Download First-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials by Tomohito Amano
English | July 1, 2025 | ISBN: 9819640237 | 237 pages | PDF, EPUB | 41 Mb
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.