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.

About the Author :
Vitaly Chaban is a world-renowned chemist primarily referenced in physical chemistry and in-silico molecular design. Prof. Chaban published over two hundred research works, including several monographs and textbooks. His scientific publications explored complicated chemical systems employing mathematical instruments and interpreted in-lab experiments. Prof. Chaban uses electronic-structure calculations, reactive and non-reactive molecular dynamics simulations, potential energy surface navigation, non-adiabatic molecular dynamics, and their combinations to tackle real-world problems in physics, chemistry, and sporadically molecular biology. Prof. Chaban strives to develop ad hoc methods that help describe sophisticated molecular systems, enhance phase space sampling, inexpensively predict physical and chemical properties, reparameterize existing Hamiltonians, and guide task-specific materials design with hopefully valuable implications. In 2022-2025, Vitaly Chaban is proud to serve as a visiting international professor at the University of Yerevan, Armenia, where he mentors physicochemical research endeavors and delivers sporadic lectures on hot topics of modern computational chemistry.

Review :
'This book provides a fundamental understanding of quantum calculations, including basis set explanations. This systematic analysis of the structures using different calculation models and those specific applications are useful not only for theoretical researchers but also for experimental researchers.'Tomonori OhbaProfessor of Chemistry, Chiba University, Japan.'[This book] is a marvelous up-to-date guide to lean & mean computational chemistry.'Nadezhda A. AndreevaProfessor of Chemistry, Peter the Great St. Petersburg Polytechnic University, Russia.'[This book] is an excellent reflection of the value of approaching science with a philosophical attitude. Philosophy students should read it.'Ahmed Abuelela, Professor of Chemistry, Al-Azhar University, Egypt.'[This book] is a must-read for anyone interested in the history and evolution of semiempirical methods in theoretical chemistry, as well as those seeking to apply these methods to real-life natural sciences problems.'Iuliia V. VoroshylovaProfessor of Chemistry, University of Porto, Portugal.