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Recent Advances In Density Functional Methods, Part Iii

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Release : 2002-01-30
Genre : Science
Kind : eBook
Book Rating : 573/5 ( reviews)

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Book Synopsis Recent Advances In Density Functional Methods, Part Iii by : Vincenzo Barone

Download or read book Recent Advances In Density Functional Methods, Part Iii written by Vincenzo Barone. This book was released on 2002-01-30. 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.

Recent Advances In Density Functional Methods, Part Ii

Download Recent Advances In Density Functional Methods, Part Ii PDF Online Free

Author :
Release : 1997-05-14
Genre : Science
Kind : eBook
Book Rating : 347/5 ( reviews)

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Book Synopsis Recent Advances In Density Functional Methods, Part Ii by : Delano Pun Chong

Download or read book Recent Advances In Density Functional Methods, Part Ii written by Delano Pun Chong. This book was released on 1997-05-14. 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.

Recent Advances In Density Functional Methods, Part I

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Author :
Release : 1995-11-30
Genre : Science
Kind : eBook
Book Rating : 722/5 ( reviews)

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Book Synopsis Recent Advances In Density Functional Methods, Part I by : Delano Pun Chong

Download or read book Recent Advances In Density Functional Methods, Part I written by Delano Pun Chong. This book was released on 1995-11-30. 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.

Recent Advances in Density Functional Methods

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Author :
Release : 1995
Genre : Science
Kind : eBook
Book Rating : 424/5 ( reviews)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano Pun Chong

Download or read book Recent Advances in Density Functional Methods written by Delano Pun Chong. This book was released on 1995. 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.

Recent Advances in Density Functional Methods

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Author :
Release : 1997
Genre :
Kind : eBook
Book Rating : /5 ( reviews)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano P. Chong (ed)

Download or read book Recent Advances in Density Functional Methods written by Delano P. Chong (ed). This book was released on 1997. Available in PDF, EPUB and Kindle. Book excerpt:

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