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Quantal Density Functional Theory

✍ Scribed by Viraht Sahni (auth.)

Publisher
Springer-Verlag Berlin Heidelberg
Year
2016
Tongue
English
Leaves
417
Edition
2
Category
Library
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✦ Synopsis

This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2nd edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the ‘quantal Newtonian’ second and first laws for the individual electron. These laws are in terms of ‘classical’ fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schrödinger theory from the new perspective of the single electron in terms of the ‘quantal Newtonian’ laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

✦ Table of Contents

Front Matter....Pages i-xix
Introduction....Pages 1-13
Schrödinger Theory from the ‘Newtonian’ Perspective of ‘Classical’ Fields Derived from Quantal Sources....Pages 15-65
Quantal Density Functional Theory....Pages 67-133
Hohenberg–Kohn, Kohn–Sham, and Runge-Gross Density Functional Theories....Pages 135-183
Physical Interpretation of Kohn–Sham Density Functional Theory via Quantal Density Functional Theory....Pages 185-213
Quantal Density Functional Theory of the Density Amplitude....Pages 215-230
Quantal Density Functional Theory of the Discontinuity in the Electron–Interaction Potential Energy....Pages 231-251
Generalized Hohenberg-Kohn Theorems in Electrostatic and Magnetostatic Fields....Pages 253-282
Quantal-Density Functional Theory in the Presence of a Magnetostatic Field....Pages 283-312
Physical Interpretation of the Local Density Approximation and Slater Theory via Quantal Density Functional Theory....Pages 313-339
Epilogue....Pages 341-345
Back Matter....Pages 347-413

✦ Subjects

Theoretical, Mathematical and Computational Physics;Math. Applications in Chemistry;Surface and Interface Science, Thin Films;Surfaces and Interfaces, Thin Films

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