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Methods of Electronic-Structure Calculations: From Molecules to Solids

上一篇 / 下一篇 2008-04-19 21:52:15

Methods of Electronic-Structure Calculations: From Molecules to Solids

Methods of Electronic-Structure Calculations: From Molecules to Solids
By Michael Springborg

Publisher: Wiley
Number Of Pages: 516
Publication Date: 2000-07-13
ISBN-10 / ASIN: 0471979759
ISBN-13 / EAN: 9780471979753
Binding: Hardcover

Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.

Summary: From molecules to solids and beyond
Rating: 5

Theoretical chemists have long been concerned with the study of molecules, let them be organic, inorganic, organometallic or biological. Hence, they have developed and applied methods that are known as MO-LCAO (Molecular Orbital - Linear Combination of Atomic Orbitals) methods. The Hartree-Fock (HF) method represents the core of MO-LCAO methods; its (partial) parameterization yields the so called semiempirical methods (MNDO, AM1, PM3, etc.) while further addition of Slater determinants (to include correlation effects) yields the so called post-HF methods (CI, CC, MPn, etc.).

Theoretical physichists, on the other hand, have been busy to investigate solids (mainly metals and semiconductors) and their corresponding surfaces. They have employed methods that are based on density functional theory (DFT), pseudopotentials and plane waves (chemists now are applying DFT to molecules as well - see my recent review of the book of Koch and Holthausen "A Chemist's guide to Density Functional Theory").

It is now clear why it is so difficult finding a book which covers the whole spectra of quantum mechanical methodologies that are necessary to investigate the electronic structure of matter. Springborg's book represents a praiseworthy attempt to bridge the gap between the two (traditionally splitted) communities of theoretical chemists and physichists. He has done this by writing 32 chapters which have been grouped in four parts:

I. Preliminaries (operators, variational principle, perturbation theory, symmetry, etc.)
II. Basic methods (HF, semiempiricals, post-HF, DFT, Green functions, etc.)
III. Special properties (acidity %26amp; basicity, band structures, forces, vibrations, electronic excitations, etc.)
IV. Special systems (surfaces and interfaces, phase diagramns, clusters, polymers, interactions, solvation, etc.)

All in all the book has achieved its goal and by reading it you will gain a broader knowledge of the methodologies that are employed by both chemists and physichists (this means you will be able to discuss with either community without experiencing any bad feeling!).

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