Quantum Theory for Chemical Applications: From Basic Concepts to Advanced Topics

P. Anthony Cox

Introduction to Quantum Theory and Atomic Structure envelops the basic concepts needed as background for this topic, and discusses atomic structure but not molecular applications. The first two chapters are concerned with the basic ideas and problems of wave-particle duality, the nature of wavefunction, and its statistical interpretation. Chapter 3 discusses some important applications of Schrödinger's equation to chemically relevant situations. Chapters 4 and 5 deal respectively with the hydrogen atom, and with the structure of many-electron atoms and the periodic table of elements. The emphasis throughout is on the physical concepts and their concrete application.

Jean Barriol

Weijun Wu, Gregory D. Scholes

Quantum information, a field in which great advances have been made in the past decades, now presents opportunities for advanced chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical definitions need to be learned. In this paper, we review some basic, but sometimes misunderstood, concepts of quantum information based on the mathematical formulation of quantum mechanics that will be useful for chemists interested in discovering ways that chemistry can contribute to the quantum information field. We cover topics including qubits and their density matrix formalism, quantum measurement as a quantum operation, information theory, and entanglement. We focus on the difference between the concepts in the quantum context and the classic context. We also discuss the relation and distinction among entanglement, correlation, and coherence. We aim to clarify the rigorous definition of these concepts and then indicate some examples in physical chemistry.

Thomas Freeman Babson

Gregory D. Scholes

Some of the fundamentals of quantum information science are described, including the concepts of quantum resources, quantum states and mixedness of states. The explanations are detailed and include a combination of basic facts with fully worked examples, and some more advanced topics. The principles of quantum information are illustrated with chemical examples drawn from singlet fission, photophysics of radicals, molecular excitons, electron transfer and so on. Suggestions for prospects and challenges for the field are discussed.

Linus Carl Pauling