Hacking the Electronic Wave Function via Semiempirical Hamiltonians

Vitaly V. Chaban (Autor)

Buch | Hardcover

120 Seiten

2025 | Unabridged edition
Cambridge Scholars Publishing (Verlag)
978-1-0364-4071-8 (ISBN)

Infos

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.

Autor

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.

Produkt-Details

• Erscheinungsdatum: 16.05.2025
• Verlagsort: Newcastle upon Tyne
• Sprache: englisch
• Maße: 148 x 212 mm
• Themenwelt: Mathematik / Informatik ► Mathematik ► Angewandte Mathematik
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• ISBN-10: 1-0364-4071-0 / 1036440710
• ISBN-13: 978-1-0364-4071-8 / 9781036440718
• Zustand: Neuware