Seeing Colors with TDDFT. Theoretical modeling of the optical properties of natural dyes

      Аннотация: Color is pervasive in human life. We can see it, wear it, eat it, and paint it. But have you thought about the reason why red is red, and blue is blue? This book involved my work of understanding the microscopic mechanism of colors,of how a variety of colors derive from subtle changes to the structure of the same molecule and the environment. Such knowledge is very important for people to design and engineer pigments with desired properties that have been widely used in visual arts, bio-medical sciences, agriculture, and such economic activities as textile, painting, makeup, or food industries. In this book I will explain the advantages and challenges of predicting colors based on ab-initio methodologies, and how we combined various state of the art methods to approach the solution.

Ключевые слова: Absorption spectrum, anthocyanin, DFT, molecular dynamics, pigments, tddft, ab-initio color, turbo_lanczos, turbo_davidson, pseudo Hermitian, davidson diagonalization, hybrid functional