Density Functional Theory : An Advanced Course / by Eberhard Engel, Reiner M. Dreizler.

Format:

Book

Author/Creator:

Engel, Eberhard.

Contributor:

Dreizler, Reiner M.

Series:

Theoretical and Mathematical Physics, 1864-5887

Language:

English

Subjects (All):

Atoms.

Molecules.

Chemistry, Physical and theoretical.

Mathematical physics.

Condensed matter.

Materials science.

Atomic, Molecular and Chemical Physics.

Theoretical Chemistry.

Theoretical, Mathematical and Computational Physics.

Condensed Matter Physics.

Materials Science.

Local Subjects:

Atomic, Molecular and Chemical Physics.

Theoretical Chemistry.

Theoretical, Mathematical and Computational Physics.

Condensed Matter Physics.

Materials Science.

Physical Description:

1 online resource (538 p.)

Edition:

1st ed. 2011.

Place of Publication:

Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2011.

Language Note:

English

Summary:

Density Functional Theory (DFT) has firmly established itself as the workhorse for the atomic-level simulation of condensed matter phases, pure or composite materials and quantum chemical systems. The present book is a rigorous and detailed introduction to the foundations up to and including such advanced topics as orbital-dependent functionals and both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, this text concentrates on the self-contained presentation of the basics of the most widely used DFT variants. This implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating strengths and weaknesses of a particular approach or functional. DFT for superconducting or nuclear and hadronic systems are not addressed in this work. The structure and material contained in this book allow for a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green’s function or response functions - are introduced step by step, rather than just used. The same applies to some basic notions of solid state theory, as, for instance, the Fermi surface. Also, the language of second quantization is introduced systematically in an Appendix for readers without a formal theoretical physics background.

Contents:

Introduction

Foundations of Density Functional Theory: Existence Theorems

Effective Single-Particle Equations

Exchange-Correlation Energy Functional

Virial Theorems

Orbital Functionals: Optimized Potential Method

Time-Dependent Density Functional Theory

Relativistic Density Functional Theory

Further Reading

Appendices: Functionals and the Functional Derivative

Second Quantization in Many-Body Theory

Scaling Behavior of Many-Body Methods

Explicit Density Functionals for the Kinetic Energy: Thomas-Fermi Models and Beyond

Asymptotic Behavior of Quasi-Particle Amplitudes

Quantization of Noninteracting Fermions in Relativistic Quantum Field Theory

Renormalization Scheme of Vacuum QED

Relativistic Homogeneous Electron Gas

Renormalization of Inhomogeneous Electron Gas

Gradient Corrections to the Relativistic LDA

Gordon Decomposition

Some Useful Formulae

Index.

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

1-283-69730-0

3-642-14090-4

OCLC:

710153939