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Supercomputer Simulations In Chemistry
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Book Synopsis Supercomputer Simulations in Chemistry by : Michel Dupuis
Download or read book Supercomputer Simulations in Chemistry written by Michel Dupuis and published by Springer. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Simulation in Chemical Physics by : M.P. Allen
Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology by : Mauro Ferrario
Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology written by Mauro Ferrario and published by Springer Science & Business Media. This book was released on 2006-11-14 with total page 609 pages. Available in PDF, EPUB and Kindle. Book excerpt: This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
Book Synopsis Computational Chemistry. Computer Simulation Techniques by : Edward Timoshenko
Download or read book Computational Chemistry. Computer Simulation Techniques written by Edward Timoshenko and published by Edward Timoshenko. This book was released on 2021-05-06 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt: We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Book Synopsis Supercomputer and Chemistry 2 by : Uwe Harms
Download or read book Supercomputer and Chemistry 2 written by Uwe Harms and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 170 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ottobrunn, November 19-20, 1990
Book Synopsis Beyond the Molecular Frontier by : National Research Council
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 by : Mauro Ferrario
Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 written by Mauro Ferrario and published by Springer. This book was released on 2006-11-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
Book Synopsis Supercomputer and Chemistry by : Uwe Harms
Download or read book Supercomputer and Chemistry written by Uwe Harms and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume represents the contributions of the 1989 IABG workshop on supercomputers and chemistry.
Author :National Academies of Sciences, Engineering, and Medicine Publisher :National Academies Press ISBN 13 :0309484936 Total Pages :24 pages Book Rating :4.3/5 (94 download)
Book Synopsis Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics by : National Academies of Sciences, Engineering, and Medicine
Download or read book Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2018-10-18 with total page 24 pages. Available in PDF, EPUB and Kindle. Book excerpt: This report describes the work of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round. The committee evaluated submissions received in response to a Request for Proposals (RFP) for biomolecular simulation time on Anton 2, a supercomputer specially designed and built by D.E. Shaw Research (DESRES). Over the past 8 years, DESRES has made an Anton or Anton 2 system housed at the Pittsburgh Supercomputing Center (PSC) available to the non-commercial research community, based on the advice of previous National Research Council committees. As in prior rounds, the goal of the ninth RFP for simulation time on Anton 2 is to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. The program seeks to continue to support research that addresses important and high impact questions demonstrating a clear need for Anton's special capabilities. Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round is the final report of the committee's evaluation of proposals based on scientific merit, justification for requested time allocation, and investigator qualifications and past accomplishments. This report identifies the proposals that best met the selection criteria.
Book Synopsis Supercomputing for Molecular Dynamics Simulations by : Alexander Heinecke
Download or read book Supercomputing for Molecular Dynamics Simulations written by Alexander Heinecke and published by Springer. This book was released on 2015-03-30 with total page 83 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.
Book Synopsis Computer Simulation of Liquids by : M. P. Allen
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Book Synopsis Computer Simulations in Chemistry Education by : Rohini Vanchiswaran
Download or read book Computer Simulations in Chemistry Education written by Rohini Vanchiswaran and published by . This book was released on 2005 with total page 748 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis analyzes computer simulations as a learning tool and assesses their impact on students' understanding of chemistry. To get an in-depth understudying of the use of computer simulations, a qualitative approach was adopted. The literature review section explores the use of computer animations and simulations in chemistry and presents the results of various studies in the areas of visualization, conceptual understanding, and conceptual problem-solving. The study section seeks to extend research on the representational and computational capabilities of computerized environments to improve students' conceptual understanding in chemistry and related practical applications. Effects of design of simulation and structure of the learning activity in enhancing student understanding of thermochemistry concepts were explored. Observations and 60-minute interview sessions with six undergraduate general chemistry students explored student thought processes while engaging in problem-solving and inquiry activities. The learning environment addressed a number of challenges in student understanding of thermochemistry concepts. Students were able to transition from algorithmic problem-solving to identifying concepts and justifying their answers. Interactions with the simulations helped students investigate concepts through the process of scientific experimentation and enhanced connections between lecture and laboratory sessions.
Book Synopsis High Performance Computing in Science and Engineering ' 17 by : Wolfgang E. Nagel
Download or read book High Performance Computing in Science and Engineering ' 17 written by Wolfgang E. Nagel and published by Springer. This book was released on 2018-02-16 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2017. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance.The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.
Book Synopsis Atomistic Computer Simulations by : Veronika Brázdová
Download or read book Atomistic Computer Simulations written by Veronika Brázdová and published by John Wiley & Sons. This book was released on 2013-04-16 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications. This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies. The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.
Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 by : Mauro Ferrario
Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 written by Mauro Ferrario and published by Springer. This book was released on 2007-03-09 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Book Synopsis High Performance Computing in Science and Engineering ́15 by : Wolfgang E. Nagel
Download or read book High Performance Computing in Science and Engineering ́15 written by Wolfgang E. Nagel and published by Springer. This book was released on 2016-02-05 with total page 701 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2015. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.
Book Synopsis High Performance Computing in Science and Engineering ‘14 by : Wolfgang E. Nagel
Download or read book High Performance Computing in Science and Engineering ‘14 written by Wolfgang E. Nagel and published by Springer. This book was released on 2015-02-14 with total page 682 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS). The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.
