Mathematical methods in quantum chemistry. An introduction (Q2491951)

The reviewing book ``Méthodes Mathématiques en Chimie Quantique'' by Eric Cancès, Claude Le Bris, and Yvon Maday presents the mathematical foundations of quantum chemistry. The layout of this book consists of eleven Chapters and two Appendices - the latter are dedicated to the foundations of quantum mechanics and of the theory of operators. The Introductory Chapter 1 discusses the different levels of treating or modeling of many-electron systems, such as atoms, ions, molecules, and solids: the empirical, semi-empirical, and ab initio levels and provides the reader the preliminaries of the \(N\)-electron variational calculus: the \(N\)-representability problem, the Hartree-Fock (HF) variational principle, that arises on a class \(N\)-electron wave functions chosen as Slater determinants, and the corresponding Hartree-Fock self-consistent field equations, including the spin, the concept of one-electron density and the density functional theory (DFT) that is given via the Thomas-Fermi (TF) model and via the Kohn-Sham (KS) self-consistent field method (see e.g., in this regard, the book [\textit{E. S. Kryachko} and \textit{E. V. Ludeña}, Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Kluwer (1990)]). Chapter 2 introduces the reader to the mathematical analysis linked to many-body quantum theory and particularly includes the Hölder, Sobolev-Gagliardo-Nirenberg, and Hardy inequalities and the derivation of the Euler-Lagrange equations of motion. Chapter 3 is the key Introductory Chapter to the Thomas-Fermi-von Weizsäcker (TFW) model. It also deals particularly with the Thomas-Fermi model with Fermi-Amaldi correction term. Chapter 4 develops the DFT and focuses on the concept of the energy density functional, especially on that of the TFW model. The next Chapters are partly focusing on the most significant problems of quantum chemistry: Chapter 5 examines the Hartree-Fock model; Chapter 6 - the hydrogen atom, the concepts of atomic orbitals and their linear combinations, the Aufbau principle, and the Roothaan approach, the Møller-Plesset perturbation method, and the method of configuration interaction; Chapter 7 discusses different quantum chemical basis sets, and finally, Chapter 8 the convergence problem of self-consistent field approaches. The next Chapters, 9 and 10, are dedicated to the methods of study of condensed phases and periodic systems, such as the HF, TF, TFW, and KS methods. The last Chapter 11 concludes this book. To summarize, this book is actually a rather broad reflection of the current state of mathematical art of quantum chemistry that deserves to be studied by the readers interested in the mathematical grounds of quantum chemistry and their direct applications in the research.