Author : Uwe Harms
Publisher : Springer Science & Business Media
Page : 170 pages
File Size : 46,77 MB
Release : 2012-12-06
Category : Science
ISBN : 3642501753
Ottobrunn, November 19-20, 1990
Author : Michel Dupuis
Publisher : Springer
Page : 319 pages
File Size : 45,53 MB
Release : 2012-12-06
Category : Science
ISBN : 3642510604
Awareness of the need and potential of supercomputers for scientific and engineering research has grown tremendously in the past few years. It has culminated in the Super computer Initiative undertaken two years aga by the National Science Foundation and presently under full development in the United States. Similar initiatives are under way in several European countries and in Japan too. Thus the organization of a symposium on 'Supercomputer Simulations in Chemistry' appeared timely, and such a meeting was held in Montreal (Canada) in August 1985, sponsored by IBM-Kingston and IBM-Canada, and organized by Dr. Enrico Clementi and Dr. Michel Dupuis. In connection with this, IBM's support of the Cornell University Supercomputer Center, several projects in the IBM Research Division, the experimental parallel engine (ICAP) assembled at IBM-Kingston, and the announcement (Fall 1985) of an add-on vector feature to the 3090 IBM mainframe underscore IBM's commitment to high-end scientific/engineering computing. The papers presented in this volume discuss topics in quantum mechanical and statis tical mechanical simulations, both of which test the limits of computer hardware and soft ware. Already a great deal of effort has been put into using vector supercomputers in these two areae. Much more is needed and, without doubt, ie bound to happen. To start, an historical perspective of computational quantum chemistry is provided by Professor Löwdin. The contribution by Ohno and co-workers gives an indication of the present status of Japanese supercomputers. Kutzelnigg et al. , Bauschlicher et al. , and Guest et al.
Author : Uwe Harms
Publisher : Springer Science & Business Media
Page : 142 pages
File Size : 17,86 MB
Release : 2012-12-06
Category : Science
ISBN : 3642759173
This volume represents the contributions of the 1989 IABG workshop on supercomputers and chemistry.
Author : Björn O. Roos
Publisher : Springer Science & Business Media
Page : 342 pages
File Size : 46,32 MB
Release : 2012-12-06
Category : Science
ISBN : 364257890X
The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
Author : Gerardo Cisneros
Publisher : World Scientific
Page : 421 pages
File Size : 16,89 MB
Release : 1997-10-31
Category :
ISBN : 9814545805
This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.
Author : Vladimir Voevodin
Publisher : Springer Nature
Page : 660 pages
File Size : 46,63 MB
Release : 2020-12-05
Category : Computers
ISBN : 3030646165
This book constitutes the refereed post-conference proceedings of the 6th Russian Supercomputing Days, RuSCDays 2020, held in Moscow, Russia, in September 2020.* The 51 revised full and 4 revised short papers presented were carefully reviewed and selected from 106 submissions. The papers are organized in the following topical sections: parallel algorithms; supercomputer simulation; HPC, BigData, AI: architectures, technologies, tools; and distributed and cloud computing. * The conference was held virtually due to the COVID-19 pandemic.
Author : Stephen Wilson
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 18,53 MB
Release : 2013-12-01
Category : Science
ISBN : 1461574161
Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
Author : J.T. Devreese
Publisher : Springer Science & Business Media
Page : 253 pages
File Size : 27,77 MB
Release : 2012-12-06
Category : Technology & Engineering
ISBN : 1461306590
The International Workshop on "The Use of Supercomputers in Theoretical Science" took place on November 29 and 30, 1989 at the University of Antwerp (UIA), Antwerpen, Belgium. It was the fifth in a series of workshops, the first of which took place in 1984. The principal aim of these workshops is to present the state-of-the-art in scientific large scale and high speed computation. Computational science has developed into a third methodology equally important now as its theoretical and experimental companions. Gradually academic researchers acquired access to a variety of supercomputers and as a consequence computational science has become a major tool for their work. It is a pleasure to thank the Belgian National Science Foundation (NFWO-FNRS) and the Ministry of Scientific Affairs for sponsoring the workshop. It was organized both in the framework of the Third Cycle "Vectorization, Parallel Processing and Supercomputers" and the "Governemental Program in Information Technology"~ We also very much would like to thank the University of Antwerp (Universitaire Instelling Antwerpen - UIA) for financial and material support. Special thanks are due to Mrs. H. Evans for the typing and editing of the manuscripts and for the preparation of the author and subject index.
Author : Mohane S. Coumar
Publisher : Academic Press
Page : 522 pages
File Size : 13,89 MB
Release : 2021-02-17
Category : Medical
ISBN : 0128223138
Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 547 pages
File Size : 42,35 MB
Release : 2009-09-22
Category : Science
ISBN : 047012606X
This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
