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Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 9400990278
Category : Science
Languages : en
Pages : 290
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Book Description
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 9400990278
Category : Science
Languages : en
Pages : 290
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Book Description
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 0195357736
Category : Science
Languages : en
Pages : 344
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Book Description
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Author: Huzihiro Araki
Publisher: World Scientific
ISBN: 9814313327
Category : Science
Languages : en
Pages : 221
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Book Description
Control of the molecular alignment or orientation by laser pulses / Arne Keller -- Quantum computing and devices : A short introduction / Zhigang Zhang, Viswanath Ramakrishna and Goong Chen -- Dynamics of mixed classical-quantum systems, geometric quantization and coherent states / Hans-Rudolf Jauslin and Dominique Sugny -- Quantum memories as open systems / Robert Alicki -- Two mathematical problems in quantum information theory / Alexander S. Holevo -- Dissipatively induced bipartite entanglement / Fabio Benatti -- Scattering in nonrelativistic quantum field theory / Jan Derezinski -- Mathematical theory of atoms and molecules / Volker Bach
Author: John Breck
Publisher:
ISBN: 9781937019945
Category : Biblical cosmology
Languages : en
Pages : 153
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Book Description
"From the electron microscope to the Hubble space telescope, modern technological advances have broadened our horizons - macroscopic and microscopic - beyond anything imaginable prior to the 1930s. One of the most important discoveries of the past few decades is the fact that everything, beginning with subatomic particles and including star systems and conscious human life, emerges from an underlying, transcendent Reality that brings all things from nonexistence into being through a continuous act of creation. All things are essentially interconnected in an entangled unity, which obliges us to view the world as a great hologram in which every aspect contains information of the Whole. This book raises the question of the relationship between that Reality and the Christian understanding of God. Written in the form of a simple novel, it begins by offering an overview, in lay terms, of quantum theory as it has developed since the early twentieth century. Gradually it lays the groundwork for an exploration of the relationship between quantum mechanics and certain key aspects of traditional Christian teaching. Its aim is to make clear that our usual conception of God and the world, in the words of the English theologian J.B. Phillips, is far 'too small.' With the help of insights drawn from quantum theory, we can now see that Creation is more intricate, more interconnected and more beautiful than our forebears could ever have imagined."--Publisher.
Author:
Publisher: Academic Press
ISBN: 0080582451
Category : Science
Languages : en
Pages : 470
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Book Description
Advances in Quantum Chemistry
Author: David S. Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Category : Science
Languages : en
Pages : 252
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Book Description
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Author: Erkki J. Brändas
Publisher: Elsevier
ISBN: 0080560628
Category : Science
Languages : en
Pages : 517
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Book Description
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area. Volume 47 is a tribute in honor of Professor Osvaldo Goscinski. The volume will look at the accomplishments of a man who has led a remarkable development within the field and developed and strengthened scientific networks in Quantum Chemistry and Chemical Physics. - Provides a tribute in honor of Professor Osvaldo Goscinski, a man who has led a remarkable development within the field
Author: R. Pauncz
Publisher: CRC Press
ISBN: 1351085670
Category : Science
Languages : en
Pages : 343
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Book Description
This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Author: C.E. Dykstra
Publisher: Springer Science & Business Media
ISBN: 940096451X
Category : Science
Languages : en
Pages : 241
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Book Description
That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Author: Vedene H. Smith Jr.
Publisher: Springer Science & Business Media
ISBN: 9400947461
Category : Science
Languages : en
Pages : 440
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Book Description
This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui, Hoffmann and Lipscomb attended and presented plenary lectures to the Symposium. Their lectures and the other invited papers and invited poster presentations brought into focus the current state of Applied Quantum Chemistry and showed the importance of the interaction between quantum theory and experiment. We are indebted to the Subdivision of Theoretical Chemistry and the Division of Physical Chemistry of the American Chemical Society, the Division of Physical Chemistry of the Chemical Institute of Canada, Energy Conversion Devices, Inc., the IBM Corporation, and the Congress for their financial support which helped to make the Symposium possible. We would like to thank Dr. Philip Payne for making some of the local arrangements, and Mrs. Betty McIntosh for her assistance in arranging the Symposium and in the preparation of these proceedings for publication.
