Densities Of Polycyclic Hydrocarbons

Author : Delano P Chong
Publisher : World Scientific
ISBN 13 : 9814499722
Total Pages : 428 pages
Book Rating : 4.8/5 (144 download)

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Download or read book Recent Advances in Density Functional Methods written by Delano P Chong and published by World Scientific. This book was released on 1995-11-30 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 computational methodology of DFT. This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily. Contents:Foreword (W Kohn)Exact Relations for the Electron Density and Energy Functionals (Á Nagy)Correlation in Molecules (S Suba & M A Whitehead)Reinterpretation of Electron Correlations within Density Functional Theory: Hartree, Local Density and Gradient Expansion Approximations via the Work Formalism of Electronic Structure (V Sahni)Beyond the Kohn–Sham Determinant (A Savin)Time-Dependent Density Functional Response Theory for Molecules (M E Casida)Evaluation and Application of Corrected Effective Medium Methods (A E DePristo)Infrared Spectra of Binding Energies of Transition Metal–Monoligand Complexes (R Fournier & I Pápai)Structure, Magnetic Properties and Reactivities of Open-Shell Species from Density Functional and Self-Consistent Hybrid Methods (V Barone)Gaussian Density Functional Method: An Alternative Tool for the Prediction of Physico-Chemical Properties (N Russo et al.)The Electron Density as Calculated from Density Functional Theory (R J Boyd et al.) Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:Density-Functional;DFT;Quantum Chemistry;Computational Chemistry;Kohn-Sham;Electron Density;Continuum Dielectric;Self-Interaction;Exchange-Correlation;Time-Dependent Response “… very useful when quantum chemists use the density functional method.” Suehiro Iwata Okazaki National Research Institute, Japan “Overall, the quality of the chapters is very high … it will help both beginners and experimentalists (as well as DFT experts) to read the growing DFT literature more easily.” Theoretical Chemistry Accounts “… this volume will help both beginners and experimentalists to read the growing DFT literature more easily.” Mathematics Abstracts