Hacking the Electronic Wave Function via Semiempirical Hamiltonians

Electronic-structure in-silico calculations provide invaluable assistance to researchers in physics, chemistry, and biology. Semiempirical Hamiltonians attract attention due to their computational affordability, steadily increasing accuracy, and nearly infinite potential for further improvements. This monograph provides a review step-by-step of progress of the semiempirical methods. It starts from the very first attempts to hack the electronic wave function in the 1930s and finishes with an outline of the modern powerful tools which allow us to model a significant fraction of the presently known compounds and their mixtures in the 2020s. The provided review, for the first time, depicts the development of the semiempirical methods as a logical sequence of breakthroughs driven by progress in other areas of human knowledge. This book will be of interest to graduate students and avid researchers in numerous areas of materials science.