Density-Functional Theory for Electrons
Description
This book provides a comprehensive overview of the current density-functional theory (DFT) for electrons in atoms and molecules, as well as a detailed review of the new formalism of the DFT. In the conventional DFT, the spatial electron distribution plays an essential role in describing the electronic properties of the system under consideration. In contrast, the electron distribution on the energy coordinate defined by the external potential applied to the electrons serves as a fundamental variable in the foundation of the new DFT. In this book, a particular emphasis is placed on the discussion on the advantage of the new theory in solving the toughest problems in the current DFT. Specifically, it is demonstrated that the new theory has a potential to solve the static correlation errors which arise in describing chemical bonds using the current DFT based on the single electronic configurations. Some prototypes of the functionals are developed in the book, which realize the static correlations. The theory is also utilized to develop the kinetic energy functional known as the most difficult issue in DFT. The book offers useful explanations of the new theory for the researchers and students to understand and apply it to future developments.
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Person
Associate Prof. Hideaki Takahashi of department of chemistry in Tohoku university is developing theories and methods in theoretical chemistry. The major interest in his early work was focused on the theoretical investigations of the chemical events occurring in condensed environment such as solutions and biological systems. He developed an efficient method (J. Chem. Phys. 121, p.3989, 2004) to compute solvation free energies of a quantum mechanical object in a solution by combining the QM/MM approach with a theory of solutions though a collaborative work with a solution chemist. Further, in the subsequent developments, the method was successfully extended to the calculation of the free energy calculations for oxidationreactions biological systems. Substantial efforts have also been devoted to the parallel implementation of the electronic structure calculation in the QM/MM method, which enables us to perform realistic simulations of large systems. His recent interest is majorly placed on the development of the novel density-functional theory (DFT) for electrons (H. Takahashi, J. Phys. B, 51, No.5, 055102, 2018) which may contribute to solve difficult problems arising in the current DFT.
Content
Wave-function theory vs Density-functional theory.- Static Correlation.- Foundation of the Density-Functional Theory on the Energy Electron Density.- Functional Development for Static Correlation.- Functional Development for Kinetic Energy.- Summary and Perspective.