Recent Advances In Density Functional Methods Part Iii

Author : Vincenzo Barone
Publisher : World Scientific
ISBN 13 : 9814489573
Total Pages : 432 pages
Book Rating : 4.77/5 ( download)

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Download or read book Recent Advances In Density Functional Methods, Part Iii written by Vincenzo Barone and published by World Scientific. This book was released on 2002-01-30 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.

Author : Delano P Chong
Publisher : World Scientific
ISBN 13 : 9814497347
Total Pages : 340 pages
Book Rating : 4.43/5 ( 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 1997-05-14 with total page 340 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 Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Author : Delano Pun Chong
Publisher : World Scientific
ISBN 13 : 9789810224424
Total Pages : 436 pages
Book Rating : 4.27/5 ( download)

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Download or read book Recent Advances in Density Functional Methods written by Delano Pun Chong and published by World Scientific. This book was released on 1995 with total page 436 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.

Author : William A Lester Jr.
Publisher : World Scientific
ISBN 13 : 9814488607
Total Pages : 328 pages
Book Rating : 4.00/5 ( download)

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Download or read book Recent Advances in Quantum Monte Carlo Methods — Part II written by William A Lester Jr. and published by World Scientific. This book was released on 2002-02-27 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there. Contents:Theory/Algorithm DevelopmentProperties of Ground State Atoms and MoleculesExcited Electronic StatesLarge Systems and ClustersCondensed Matter Readership: Graduate students and researchers in theoretical chemistry, computational physics, theoretical condensed matter physics, applied physics and applied mathematics. Keywords:

Author : Delano Pun Chong
Publisher : World Scientific
ISBN 13 : 9810248253
Total Pages : 432 pages
Book Rating : 4.53/5 ( download)

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Download or read book Recent Advances in Density Functional Methods written by Delano Pun Chong and published by World Scientific. This book was released on 1995 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.

Author : Delano P Chong
Publisher : World Scientific
ISBN 13 : 9814499722
Total Pages : 428 pages
Book Rating : 4.29/5 ( 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

Author : Wang Yan Alexander
Publisher : World Scientific
ISBN 13 : 9814436747
Total Pages : 464 pages
Book Rating : 4.48/5 ( download)

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Download or read book Recent Progress In Orbital-free Density Functional Theory written by Wang Yan Alexander and published by World Scientific. This book was released on 2013-03-08 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.

Author : Kimihiko Hirao
Publisher : World Scientific
ISBN 13 : 9812387099
Total Pages : 343 pages
Book Rating : 4.97/5 ( download)

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Download or read book Recent Advances in Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schr”dinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20?25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

Author : Tomasz A. Wesolowski
Publisher : World Scientific
ISBN 13 : 9814436739
Total Pages : 464 pages
Book Rating : 4.31/5 ( download)

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Download or read book Recent Progress in Orbital-free Density Functional Theory written by Tomasz A. Wesolowski and published by World Scientific. This book was released on 2013 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.

Author : W. A. Lester
Publisher : World Scientific
ISBN 13 : 9789812775696
Total Pages : 332 pages
Book Rating : 4.92/5 ( download)

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Download or read book Recent Advances in Quantum Monte Carlo Methods written by W. A. Lester and published by World Scientific. This book was released on 2002 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.''s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.