A chemist's guide to density functional theory / Wolfram Koch, Max C. Holthausen.

By:

Koch, Wolfram

Contributor(s):

Holthausen, Max C

Material type: Text

TextLanguage: English Publication details: Weinheim ; Chichester : Wiley-VCH, c2000.Edition: 2nd.edDescription: xiii, 294 p. ill. ; 24 cmISBN:

3527303723
9783527303724

Subject(s):

DDC classification:

541.28 KOC

Contents:

Elementary Quantum Chemistry -- The Schrodinger Equation -- The Variational Principle -- The Hartree-Fock Approximation -- The Restricted and Unrestricted Hartree-Fock Models -- Electron Correlation -- Electron Density and Hole Functions -- The Electron Density -- The Pair Density -- Fermi and Coulomb Holes -- The Fermi Hole -- The Coulomb Hole -- The Electron Density as Basic Variable: Early Attempts -- Does it Make Sense? -- The Thomas-Fermi Model -- Slater's Approximation of Hartree-Fock Exchange -- The Hohenberg-Kohn Theorems -- The First Hohenberg-Kohn Theorem: Proof of Existence -- The Second Hohenberg-Kohn Theorem: Variational Principle -- The Constrained-Search Approach -- Do We Know the Ground State Wave Function in Density Functional Theory? -- The Kohn-Sham Approach -- Orbitals and the Non-Interacting Reference System -- Orbitals and the Non-Interacting Reference System -- The Kohn-Sham Equations -- The Kohn-Sham Potential is Local -- The Exchange-Correlation Energy in the Kohn-Sham and Hartree-Fock Schemes -- Do the Kohn-Sham Orbitals Mean Anything? -- Is the Kohn-Sham Approach a Single Determinant Method? -- The Unrestricted Kohn-Sham Formalism -- On Degeneracy, Ensembles and other Oddities -- Excited States and the Multiplet Problem -- The Quest for Approximate Exchange-Correlation Functionals -- Is There a Systematic Strategy? -- The Adiabatic Connection -- From Holes to Functionals -- The Local Density and Local Spin-Density Approximations -- The Generalized Gradient Approximation -- Hybrid Functionals -- Self-Interaction.

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Holdings
Item type	Current library	Collection	Call number	Status	Notes	Date due	Barcode
General Books	CUTN Central Library Sciences	Non-fiction	541.28 KOC (Browse shelf(Opens below))	Checked out to Ravindran P (PA1803)	Transferred to Dr. Ravindran	20/05/2020	32299

Previous ed.: 2000.

Elementary Quantum Chemistry --
The Schrodinger Equation --

The Variational Principle --

The Hartree-Fock Approximation --

The Restricted and Unrestricted Hartree-Fock Models --

Electron Correlation --

Electron Density and Hole Functions --

The Electron Density --

The Pair Density --

Fermi and Coulomb Holes --

The Fermi Hole --

The Coulomb Hole --

The Electron Density as Basic Variable: Early Attempts --

Does it Make Sense? --

The Thomas-Fermi Model --

Slater's Approximation of Hartree-Fock Exchange --

The Hohenberg-Kohn Theorems --

The First Hohenberg-Kohn Theorem: Proof of Existence --

The Second Hohenberg-Kohn Theorem: Variational Principle --

The Constrained-Search Approach --

Do We Know the Ground State Wave Function in Density

Functional Theory? --

The Kohn-Sham Approach --

Orbitals and the Non-Interacting Reference System --

Orbitals and the Non-Interacting Reference System --

The Kohn-Sham Equations --

The Kohn-Sham Potential is Local --

The Exchange-Correlation Energy in the Kohn-Sham and

Hartree-Fock Schemes --

Do the Kohn-Sham Orbitals Mean Anything? --

Is the Kohn-Sham Approach a Single Determinant Method? --

The Unrestricted Kohn-Sham Formalism --

On Degeneracy, Ensembles and other Oddities --

Excited States and the Multiplet Problem --

The Quest for Approximate Exchange-Correlation Functionals --

Is There a Systematic Strategy? --

The Adiabatic Connection --

From Holes to Functionals --

The Local Density and Local Spin-Density Approximations --

The Generalized Gradient Approximation --

Hybrid Functionals --

Self-Interaction.

Includes bibliographical references and index.

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