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Theoretical and computational developments in modern density functional theory

Author: Amlan Roy
Publisher: Hauppauge, N.Y. : Nova Science Publishers, ©2012.
Series: Physics research and technology.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:

Modern day's electronic structure theory of molecules, solids, materials, biomolecules, and more heavily depends on the astounding success of density functional theory (DFT). This book presents some  Read more...

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Genre/Form: Electronic books
Additional Physical Format: Print version:
Theoretical and computational developments in modern density functional theory.
Hauppauge, N.Y. : Nova Science Publishers, ©2011
(DLC) 2011052310
(OCoLC)768796779
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Amlan Roy
ISBN: 9781619427785 1619427788
OCLC Number: 828868922
Description: 1 online resource.
Contents: THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY; THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY; LIBRARY OF CONGRESS CATALOGING-IN-PUBLICATION DATA; CONTENTS; PREFACE; Chapter 1: DENSITY FUNCTIONAL THEORY: FROM FUNDAMENTAL PRECEPTS TO NONLOCAL EXCHANGE- CORRELATION FUNCTIONALS; Abstract; I. The Electronic Structure Problem; II. Density Functional Theory (DFT); A. Overview; B. The Ground-State Electron Density as the Descriptor of Electronic Systems: The First Hohenberg-Kohn Theorem. C. The Variational Principle for the Ground-State Electron Density: The Second Hohenberg-Kohn TheoremD. Orbitals Regained: The Kohn-Sham Equations; E. Spin-Density Functional Theory; F. The Exchange-Correlation Energy Functional; III. The Uniform Electron Gas (UEG); A. Basic Concepts; B. The Exact Exchange Hole of the Uniform Electron Gas; C. Short-Range Correlation in the UEG: The Overhauser Model; D. An Approximation to the UEG's the Exchange-Correlation Hole: The Model of Gori-Giorgi and Perdew; IV. Approximations and Challenges in DFT; A. Jacob's Ladder; B. Challenges for DFT. C. Systematic Errors in Exchange-Correlation FunctionalsIV. A Way Forward? Nonlocal Two-Point Functionals; A. Overview; B. Initial Assessment of the 2-Point Weighted DensityApproximation (2-WDA); C. Implementation of Weighted Density Approximations; D. An Alternative Based on the Direct Correlation Function (DCF); VI. Summary; References; Chapter 2: RECENT PROGRESS TOWARDS IMPROVED EXCHANGE-CORRELATION DENSITY-FUNCTIONALS; Abstract; Introduction; Summary of DFT's Basic Concepts; Approximate Exchange-Correlation Functionals; Construction and Tests of New Exchange-Correlation Functionals. The Local Correlation FunctionalThe First GGA Correlation Functional; The Second GGA Correlation Functional; The Exchange-Correlation Functionals; Tests and Performance Assessment; Conclusion; Acknowledgments; References; Chapter 3: CONSTRAINED OPTIMIZED EFFECTIVE POTENTIAL APPROACH FOR EXCITED STATES; Abstract; 1. Introduction; 2. Outline of the Asymptotic Projection Method; 2.1. Constrained Eigenvalue Problem and Rayleigh-Ritz Variational Principle; 2.2. The Basic Theorem of the Asymptotic Projection Method; 2.3. Equivalence of the Original and Modified Problem. 2.4. Comparison with Other Methods3. Excited-State Theory Based on the Asymptotic Projection Method; 3.1. Constrained Variational Problem for Excited States; 3.2. Variational Theorems and Bounding Properties for Excited-State Energies; 3.3. Some Problems and Specific Features of SCF Excited-States Calculations; 3.4. Orthogonality Constraints for Single-Determinantal Wave Functions; 4. Amended Hartree-Fock and the Exchange-Only Kohn-Sham Equations for Singly and Doubly Excited States; 4.1. Amended Hartree-Fock Equations for Singly Excited States.
Series Title: Physics research and technology.
Responsibility: [edited by] Amlan K. Roy.

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