First-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials
Tomohito Amano
Gebundenes Buch

First-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials

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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 rep...