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In this book, the author provides a detailed review and discussion on new density-functional theory (DFT) for electrons, where electron distribution on the energy coordinate, instead of the electron density, plays a fundamental role. The book also includes a review of the currently prevailing DFT to make comparisons with the new theory. A particular emphasis is placed on the discussion on the advantage of the new theory in solving the toughest problems in the current DFT. Explicitly, it is suggested in the book that the new theory has a potential to solve the static correlation errors which arise in the description of chemical bonds through the current DFT. Some prototypes of the functionals are presented in the book. The theory is also utilized to make a contribution to the development of the kinetic energy functional known as the most difficult issue in DFT. The book offers a lot of helpful explanations of the new theory for the researchers and students to understand and utilize the theory for their future developments.
List of contents
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.
About the author
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.
Summary
In this book, the author provides a detailed review and discussion on new density-functional theory (DFT) for electrons, where electron distribution on the energy coordinate, instead of the electron density, plays a fundamental role. The book also includes a review of the currently prevailing DFT to make comparisons with the new theory. A particular emphasis is placed on the discussion on the advantage of the new theory in solving the toughest problems in the current DFT. Explicitly, it is suggested in the book that the new theory has a potential to solve the static correlation errors which arise in the description of chemical bonds through the current DFT. Some prototypes of the functionals are presented in the book. The theory is also utilized to make a contribution to the development of the kinetic energy functional known as the most difficult issue in DFT. The book offers a lot of helpful explanations of the new theory for the researchers and students to understand and utilize the theory for their future developments.
