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EBSCO_ocn828868922 |
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20231017213018.0 |
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m o d |
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cr cnu---unuuu |
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130304s2012 nyu ob 001 0 eng d |
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|a 903207363
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|a 9781619427785
|q (electronic bk.)
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|a 1619427788
|q (electronic bk.)
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|z 9781619427792
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|z 1619427796
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|a DEBBG
|b BV043774838
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|a DEBSZ
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|z (OCoLC)903207363
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|a QC20.7.D43
|b T44 2012eb
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|x 037000
|2 bisacsh
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|a 515/.7
|2 23
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|a UAMI
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|a Theoretical and computational developments in modern density functional theory /
|c [edited by] Amlan K. Roy.
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| 260 |
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|a Hauppauge, N.Y. :
|b Nova Science Publishers,
|c ©2012.
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| 300 |
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|a 1 online resource
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
1 |
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|a Physics research and technology
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| 504 |
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|a Includes bibliographical references and index.
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0 |
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|a Print version record.
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|a 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.
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8 |
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|a 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.
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|a 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.
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|a 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.
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|a 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.
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| 590 |
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|a eBooks on EBSCOhost
|b EBSCO eBook Subscription Academic Collection - Worldwide
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| 650 |
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0 |
|a Density functionals.
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| 650 |
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|a Functional analysis.
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| 650 |
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6 |
|a Fonctionnelles densité.
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| 650 |
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6 |
|a Analyse fonctionnelle.
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| 650 |
|
7 |
|a MATHEMATICS
|x Functional Analysis.
|2 bisacsh
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| 650 |
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7 |
|a Density functionals
|2 fast
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| 650 |
|
7 |
|a Functional analysis
|2 fast
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| 700 |
1 |
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|a Roy, Amlan.
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| 776 |
0 |
8 |
|i Print version:
|t Theoretical and computational developments in modern density functional theory.
|d Hauppauge, N.Y. : Nova Science Publishers, ©2011
|z 9781619427792
|w (DLC) 2011052310
|w (OCoLC)768796779
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| 830 |
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0 |
|a Physics research and technology.
|
| 856 |
4 |
0 |
|u https://ebsco.uam.elogim.com/login.aspx?direct=true&scope=site&db=nlebk&AN=535063
|z Texto completo
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| 938 |
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|a ProQuest Ebook Central
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