Density Functional Theory of Many-Fermion Systems

Description

Surveys developments in quantum chemistry, with contributions from leading international researchers. Topics discussed include the matrix foundations of the density functional theory, the Gaussian-type orbitals approach to finite systems, and LDA applications to properties of periodic systems. Content: Front Cover; Advances in Quantum Chemistry, Volume21; Copyright Page; Contents; Contributors; Introduction; Chapter 1. The Beginnings and Some Thoughts on the Future; Chapter 2. Density and Density Matrices in Density Functional Theory; Chapter 3. Density Matrix Foundations of Density Functional Theory: The Importance of Pure-State N-Representability in the Derivation of Extended Kohn-Sham Equations; Chapter 4. Constrained-Search Formulation and Recent Coordinate Scaling in Density-Functional Theory; Chapter 5. Density-Functional Theory of the Band Gap. Chapter 6. Size-Consistency, Self-Interaction Correction, and Derivative Discontinuity in Density Functional TheoryChapter 7. Density Functional Treatment of Excited States; Chapter 8. Self-Energy Approach to Quasiparticle Energies Using a Density Functional Treatment of Dielectric Screening; Chapter 9. Response Functions and Nonlocal Approximations; Chapter 10. Density-Gradient Expansions; Chapter 11. Magnetic Fields and Density Functional Theory; C. Abstract: Surveys developments in quantum chemistry, with contributions from leading international researchers. Topics discussed include the matrix foundations of the density functional theory, the Gaussian-type orbitals approach to finite systems, and LDA applications to properties of periodic systems