Methods of Electronic-Structure Calculations: From Molecules to SolidsISBN: 978-0-471-97976-0
Paperback
516 pages
July 2000
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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.
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.
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General Physical Chemistry
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