Quantal Density Functional Theory (eBook)

Viraht Sahni (Autor)

eBook Download: PDF

2016 | 2nd ed. 2016
XIX, 413 Seiten
Springer Berlin (Verlag)
978-3-662-49842-2 (ISBN)

Infos

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 2^nd 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.

Inhalt

Introduction.- Schrödinger Theory from the Perspective of ‘Classical’ Fields Derived from Quantal Sources.- Quantal Density Functional Theory.- The Hohenberg-Kohn Theorems and Kohn-Sham Density Functional Theory.- Physical Interpretation of Kohn-Sham Density Functional Theory.- Generalization of the Hohenberg-Kohn Theorem to the Presence of a Magnetostatic Field.- Quantal Density Functional Theory in the Presence of a Magnetostatic Field.-  Generalization and Physical Interpretation of Runge-Gross Time-Dependent Density Functional Theory.- Hohenberg-Kohn and Percus-Levy-Lieb Proofs of Density Functional Theory.- Quantal Density Functional Theory of the Density Amplitude.- Quantal Density Functional Theory of the Discontinuity in the Electron-Interaction Potential Energy.- Further Insights Derived Via Quantal Density Functional Theory.- Epilogue.

Produkt-Details

• Erscheint lt. Verlag: 12.8.2016
• Zusatzinfo: XIX, 413 p. 71 illus., 20 illus. in color.
• Verlagsort: Berlin
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Allgemeines / Lexika
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Theoretische Physik
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: Electronic structure theory • Hohenberg-Kohn Density Functional Theory • Kohn-Sham Density Functional Theory • Quantal Density Functional Theory • Quantum Physics in Chemistry • Runge-Gross Density Functional Theory
• ISBN-10: 3-662-49842-1 / 3662498421
• ISBN-13: 978-3-662-49842-2 / 9783662498422