V. Sahni – Quantal Density Functional Theory (2016)

Автор: V. Sahni
Название книги: Quantal Density Functional Theory (2016)
Формат: PDF
Жанр: Химия
Страницы: 417
Качество: Изначально компьютерное, E-book

Presents a new edition of a well-reviewed book
Gives a new understanding of QDFT in terms of classical fields
Uses the Schrödinger theory from a new point of view
Supports learning with great clarity of thought and consistency
Displays a detailed roadmap of the basic ideas behind QDFT
Delivers a large set of examples worked out in great detail and wonderfully illustrated
This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives of the traditional approach to electronic structure.
Topics
Theoretical, Mathematical and Computational Physics
Math. Applications in Chemistry
Surface and Interface Science, Thin Films
Surfaces and Interfaces, Thin Films
Contents
Introduction
Schrödinger Theory from the ‘Newtonian’ Perspective of ‘Classical’ Fields Derived from Quantal Sources
Quantal Density Functional Theory
Hohenberg–Kohn, Kohn–Sham, and Runge-Gross Density Functional Theories
Physical Interpretation of Kohn–Sham Density Functional Theory via Quantal Density Functional Theory
Quantal Density Functional Theory of the Density Amplitude
Quantal Density Functional Theory of the Discontinuity in the Electron–Interaction Potential Energy
Generalized Hohenberg-Kohn Theorems in Electrostatic and Magnetostatic Fields
Quantal-Density Functional Theory in the Presence of a Magnetostatic Field
Physical Interpretation of the Local Density Approximation and Slater Theory via Quantal Density Functional Theory
Epilogue
Appendixes
A Derivation of the ‘Quantal Newtonian’ Second Law
Derivation of the Harmonic Potential Theorem
Analytical Expressions for the Properties of the Ground and First Excited Singlet States of the Hooke’s Atom
Derivation of the Kinetic–Energy–Density Tensor for Hooke’s Atom in Its Ground State
Derivation of the S System ‘Quantal Newtonian’ Second Law
Derivation of the ‘Quantal Newtonian’ First Law in the Presence of a Magnetic Field
Analytical Expressions for the Ground State Properties of the Hooke’s Atom in a Magnetic Field
Derivation of the Kinetic-Energy-Density Tensor for the Ground State of Hooke’s Atom in a Magnetic Field
Derivation of the Pair–Correlation Density in the Local Density Approximation for Exchange