Methods of Electronic-Structure Calculations
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Methods of Electronic-Structure Calculations
From Molecules to Solids
Springborg, Michael
John Wiley & Sons Inc
05/2000
516
Mole
Inglês
9780471979760
15 a 20 dias
734
Descrição não disponível.
PRELIMINARIES.
Operators.
Eigenvalues and Eigenfunctions.
Factorization;
Time and Spin Dependence.
Variational Principle;
Lagrange Multipliers.
Perturbation Theory.
Symmetry and Group Theory.
BASIC METHODS.
The Schroedinger 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 Schroedinger 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.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
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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 Schroedinger 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 Schroedinger 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.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
