Quantal Density Functional Theory II: Approximation Methods and Applications

✍ Scribed by Viraht Sahni (auth.)

Publisher: Springer-Verlag Berlin Heidelberg
Year: 2009
Tongue: English
Leaves: 445
Edition: 1
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy -- the Correlation-Kinetic effects -- are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces.

✦ Table of Contents

Front Matter....Pages 1-15
Introduction....Pages 1-13
Schrödinger Theory from a “Newtonian” Perspective....Pages 15-33
Quantal Density Functional Theory....Pages 35-51
New Perspectives on Hohenberg–Kohn–Sham Density Functional Theory....Pages 53-72
Nonuniqueness of the Effective Potential Energy and Wave Function in Quantal Density Functional Theory....Pages 73-97
Ad Hoc Approximations Within Quantal Density Functional Theory....Pages 99-124
Analytical Asymptotic Structure in the Classically Forbidden Region of Atoms....Pages 125-140
Analytical Asymptotic Structure At and Near the Nucleus of Atoms....Pages 141-166
Application of the Q-DFT Hartree Uncorrelated Approximation to Atoms....Pages 167-186
Application of the Q-DFT Pauli Correlated Approximation to Atoms and Negative Ions....Pages 187-220
Quantal Density Functional Theory of the Density Amplitude: Application to Atoms....Pages 221-233
Application of the Irrotational Component Approximation to Nonspherical Density Atoms....Pages 235-248
Application of Q-DFT to Atoms in Excited States....Pages 249-262
Application of the Multi-Component Q-DFT Pauli Approximation to the Anion–Positron Complex: Energies, Positron and Positronium Affinities....Pages 263-274
Application of the Q-DFT Fully Correlated Approximation to the Helium Atom....Pages 275-288
Application of the Q-DFT Fully Correlated Approximation to the Hydrogen Molecule....Pages 289-302
Application of Q-DFT to the Metal–Vacuum Interface....Pages 303-353
Many-Body and Pseudo Møller-Plesset Perturbation Theory within Quantal Density Functional Theory....Pages 355-371
Epilogue....Pages 373-374
Back Matter....Pages 1-49

✦ Subjects

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

📜 SIMILAR VOLUMES

Quantal Density Functional Theory

📁 Quantal Density Functional Theory

✍ Professor Viraht Sahni (auth.) 📂 Library 📅 2004 🏛 Springer-Verlag Berlin Heidelberg 🌐 English

Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representa

Quantal Density Functional Theory

📁 Quantal Density Functional Theory

✍ Viraht Sahni (auth.) 📂 Library 📅 2016 🏛 Springer-Verlag Berlin Heidelberg 🌐 English

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 exten

Density Functionals: Theory and Applicat

📁 Density Functionals: Theory and Applications

✍ Daniel Joubert 📂 Library 📅 2002 🏛 Springer 🌐 English

Density Functional Theory : Modeling, Ma

📁 Density Functional Theory : Modeling, Mathematical Analysis, Computational Methods, and Applications

✍ Eric Cancès; Gero Friesecke 📂 Library 🏛 Springer International Publishing 🌐 English

Principles and Applications of Density F

📁 Principles and Applications of Density Functional Theory in Inorganic Chemistry II

✍ N. Kaltsoyannis, J.E. McGrady (auth.) 📂 Library 📅 2004 🏛 Springer-Verlag Berlin Heidelberg 🌐 English

Principles and Applications of Density F

📁 Principles and Applications of Density Functional Theory in Inorganic Chemistry II

✍ N. Kaltsoyannis, J.E. McGrady (auth.) 📂 Library 📅 2004 🏛 Springer-Verlag Berlin Heidelberg 🌐 English

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguab