Methods of Electronic-Structure Calculations
From Molecules to Solids

Michael Springborg (Author)

9780471979760, Wiley

Paperback / softback, published 30 May 2000

516 pages
23.2 x 15.5 x 2.9 cm, 0.794 kg

"..an admirable attempt to cover the whole of modern electronic-structure calculations and is a must-have for anyone studying or actively researching in this field." (Contemporary Physics, Vol.43, No.3, 2002)

Im Laufe der vergangenen 30 Jahre hat die Bedeutung von Berechnungen der elektronischen Struktur und der Eigenschaften chemischer Verbindungen ständig zugenommen. Der Autor dieses Bandes gibt hier einen interdisziplinär angelegten Überblick über dieses Grenzgebiet zwischen Chemie und Physik . Schwerpunkte bilden die zugrunde liegenden physikalischen und mathematischen Prinzipien. So lernt der Leser, unter welchen Bedingungen verschiedene methodische Ansätze auf die einzelnen Stoffklassen angewendet werden können. (09/00)

PRELIMINARIES.

Operators.

Eigenvalues and Eigenfunctions.

Factorization;
Time and Spin Dependence.

Variational Principle;
Lagrange Multipliers.

Perturbation Theory.

Symmetry and Group Theory.

BASIC METHODS.

The Schrödinger Equation and the Born-Oppenheimer Approximation.

The Hartree, Hartree-Fock, and Hartree-Fock-Roothaan Methods.

Basis Sets.

Semiempirical Methods.

Creation and Annihilation Operators.

Correlation Effects.

Where are the Electrons and Atoms?

Density Functional Theory.

Some Simplifications and Technical Details.

Green's Function.

SPECIAL PROPERTIES.

Acidity and Basicity;
Hardness and Softness.

Periodicity and Band Structures.

Structure and Forces.

Vibrations.

Electronic Excitations.

Relativistic Effects.

Molecules and Solids in Electromagnetic Fields.

SPECIAL SYSTEMS.

Impurities.

Surfaces and Interfaces.

Non-Periodic, Extended Systems.

Phase Diagrams.

Clusters.

Macromolecules.

Interactions.

Solvation.

References.

Index.

Subject Areas: Chemistry [PN]