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Electronic Structure Calculations for Solids and Molecules Theory and Computational Methods

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ISBN-10: 0521815916

ISBN-13: 9780521815918

Edition: 2006

Authors: Jorge Kohanoff

List price: $119.00
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Description:

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
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Book details

List price: $119.00
Copyright year: 2006
Publisher: Cambridge University Press
Publication date: 6/29/2006
Binding: Hardcover
Pages: 372
Size: 7.25" wide x 10.00" long x 1.00" tall
Weight: 1.980
Language: English

Jorge Kohanoff is Reader in Applied Mathematics and Theoretical Physics at Queen's University Belfast. He has contributed to computational methods and applications in electronic structure, statistical mechanics and Car-Parrinello molecular dynamics simulations.

Preface
List of symbols
List of acronyms
Theory
The problem of the structure of matter
Adiabatic approximation
Classical nuclei approximation
The electronic problem
Screening: Gouy-Chapman and Debye-Huckel analysis
The pair correlation function
Many-body theory of electronic systems
Quantum many-body theory: chemical approaches
The Hartree-Fock approximation
Post-Hartree-Fock methods
Density functional theory
Thomas-Fermi theory
Modern density functional theory
Kinetic correlation: the adiabatic connection
Some observations about Kohn-Sham theory
Exchange and correlation in DFT: approximations and their performances
The local density approximation
Gradient expansions
Non-locality: the weighted density approximation
Hybrid HF-KS approaches
Exact exchange: the optimized effective potential method
Orbital-dependent correlation functionals
Van der Waals (dispersion) interactions
Green's function approach: the GW approximation
Strong correlations: LDA+U and LDA+DMFT
Summary of exchange-correlation functionals
Computational methods
Solving the electronic problem in practice
Kohn-Sham and Hartree-Fock equations
Condensed phases: Bloch's theorem and periodic boundary conditions
Atomic pseudopotentials
Pseudopotential theory
Construction of pseudopotentials
Separable form of atomic pseudopotentials
Ultrasoft pseudopotentials
Some practical aspects of pseudopotentials
Basis sets
Periodic systems
Plane waves
Other floating basis sets
Atom-centered basis sets
Mixed basis sets
Augmented basis ets
Electronic structure methods
Multiple scattering methods: the KKR approach
All-electron methods based on augmentation spheres
The pseudopotential plane wave method (PPW)
Atom-centered basis sets
Gaussian basis sets
Simplified approaches to the electronic problem
Tight-binding methods
Semiempirical approaches in quantum chemistry
Relation between tight-binding and semiempirical methods
Many-body classical potentials
Classical force fields
Hybrid QM-MM methods
Orbital-free density functional approaches
Diagonalization and electronic self-consistency
Diagonalization
Self-consistency: mixing schemes
Direct minimization of the electronic energy functional
First-principles molecular dynamics (Car-Parrinello)
Density functional molecular dynamics
The Car-Parrinello Lagrangian
The Car-Parrinello equations of motion
Orthonormalization
Pre-conditioning
Performance of CPMD
Index