Share

Theoretical and Computational Developments in Modern Density Functional Theory

2012 Density functionals
Download Theoretical and Computational Developments in Modern Density Functional Theory PDF Online Free

Author :
Release : 2012
Genre : Density functionals
Kind : eBook
Book Rating : 792/5 ( reviews)

GET EBOOK


Book Synopsis Theoretical and Computational Developments in Modern Density Functional Theory by : Amlan Roy

Download or read book Theoretical and Computational Developments in Modern Density Functional Theory written by Amlan Roy. This book was released on 2012. Available in PDF, EPUB and Kindle. Book excerpt: Modern day's electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some applications.

Recent Developments and Applications of Modern Density Functional Theory

1996-11-18 Science
Download Recent Developments and Applications of Modern Density Functional Theory PDF Online Free

Author :
Release : 1996-11-18
Genre : Science
Kind : eBook
Book Rating : 392/5 ( reviews)

GET EBOOK


Book Synopsis Recent Developments and Applications of Modern Density Functional Theory by : Jorge M. Seminario

Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario. This book was released on 1996-11-18. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

Modern Density Functional Theory: A Tool For Chemistry

1995-01-27 Science
Download Modern Density Functional Theory: A Tool For Chemistry PDF Online Free

Author :
Release : 1995-01-27
Genre : Science
Kind : eBook
Book Rating : 700/5 ( reviews)

GET EBOOK


Book Synopsis Modern Density Functional Theory: A Tool For Chemistry by : P. Politzer

Download or read book Modern Density Functional Theory: A Tool For Chemistry written by P. Politzer. This book was released on 1995-01-27. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.

Recent Advances In Density Functional Methods, Part Ii

1997-05-14 Science
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)

GET EBOOK


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

1995 Technology & Engineering
Download Recent Advances in Density Functional Methods PDF Online Free

Author :
Release : 1995
Genre : Technology & Engineering
Kind : eBook
Book Rating : 253/5 ( reviews)

GET EBOOK


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: 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.

You may also like...