Computational methods of quantum chemistry as a practical research tool

Richard M. Martin, Lucia Reining, David M. Ceperley

Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.

Ajit J. Thakkar

Richard M. Martin, Lucia Reining, David M. Ceperley

Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.

B H S Thimmappa

Quantum science and technology are increasingly recognised as critical areas of research and development with profound implications for various scientific fields and practical applications. Quantum science explains experimental observations of subatomic phenomena, thereby enhancing our fundamental understanding of the entire system of concepts based on the principles of quantum theory. Quantum computing has the potential to bring about a radical transformation in computational methods. The development of fundamental tools such as quantum chemistry, quantum cryptography, and quantum machine learning, along with advanced applications like quantum biology, quantum finance, quantum sensing, weather forecasting, and quantum space science, is expected to exert a significant global impact. This review provides a broad overview of developments and highlights the importance of research with diverse possible applications in the field, offering solutions across sectors