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

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 develope...