Description
Book SynopsisThe electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.
Trade Review"..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)
Table of ContentsPRELIMINARIES.
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.
