Recent advances in density functional methods Part 1 / edited by Delano P. Chong.

Format:

Book

Contributor:

Chong, Delano P.

Series:

Recent advances in computational chemistry ; v. 1.

Recent advances in computational chemistry ; v. 1

Recent advances in density functional methods ; pt. 1

Language:

English

Subjects (All):

Density functionals.

Quantum chemistry.

Electronic structure.

Physical Description:

1 online resource (427 p.)

Place of Publication:

Singapore : World Scientific, 1995.

Summary:

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the

Contents:

FOREWORD; PREFACE; INTRODUCTION; CONTENTS; Chapter 1: Exact Relations for the Electron Density and Energy Functionals; 1 Introduction; 2 Ground state; 2.1 Virial theorems in the density functional theory; 2.1.1 Differential virial theorem for spherically symmetric systems; 2.1.2 Kinetic energy density for atomic s and p shells; 2.1.3 Local virial theorem; 2.1.4 Integral virial theorem; 2.1.5 Regional virial theorem; 2.1.6 Spin virial theorem; 2.2 Hierarchy of equations for the energy functional; 2.2.1 Hierarchy of equations for the sum of the kinetic and electron-electron energies

2.2.2 Hierarchy of equations for the noninteracting kinetic energy functional2.2.3 Hierarchy of equations for the exchange-correlation and the exchange energy functionals; 2.2.4 Approximations; 2.3 Exact exchange-correlation and exchange potential for atoms and ions; 2.3.1 Potential-phase relation for two-level spherically symmetric systems; 2.3.2 Potential-phase relation for three-level spherically symmetric systems; 2.3.3 Effective potentials at finite temperature; 2.3.4 Exact potential for spherically symmetric systems with arbitrary numbers of electrons

2.4 Exact Pauli potential for atoms and ions2.4.1 Pauli potential for two- and three-level spherically symmetric systems; 2.4.2 Pauli potential for spherically symmetric system with arbitrary numbers of electrons; 2.5 Density functional theory as thermodynamics; 2.5.1 Transcription of ground-state density functional theory into a local thermodynamics; 2.5.2 The exact thermodynamics; 2.5.3 Thermodynamics in the local density approximation; 3 Excited states; 3.1 Excited states in the density functional theory; 3.1.1 Relativistic density-functional theory for ensembles of excited states

3.1.2 Calculation of excitation energies4 Conclusion; 5 References; Acknowledgements; Chapter 2: Correlation in Molecules; 1 Introduction, Density Functional Theory; 2 Optimized Mean Field for Atoms; 3 Formalism; 4 Correlation in Molecules; 5 Boundary Conditions; 6 The Correlation Factor; 7 Conclusion; 8 References; Chapter 3: Reinterpretation of Electron Correlations within Density Functional Theory: Hartree, Local Density and Gradient Expansion Approximations via the Work Formalism of Electronic Structure; 1. Introduction; 1.1. Kohn-Sham Theory; 1.2. The Work Formalism

2. The Density-Functional Theory Hartree Approximation2.1. Derivation and Interpretation of Electron Correlations via Kohn-Sham Theory; 2.2. Derivation and Interpretation of Electron Correlations via the Work Formalism; 2.3. Application to Atoms; 3. The Local Density Approximation; 3.1. Derivation and Interpretation of Electron Correlations via Kohn-Sham Theory; 3.2. Derivation and Interpretation of Electron Correlations via the Work Formalism; 3.3. Application to Atoms; 3.3.1. Structure of the True LDA Fermi Hole

3.3.2. Structure of the Spherically Symmetric Component of True LDA Coulomb Hole

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812830586

9812830588