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Author:
Publisher: Academic Press
ISBN: 0128130032
Category : Science
Languages : en
Pages : 376
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Book Description
Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more. - Provides reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Presents the latest release in the Advances in Quantum Chemistry series
Author:
Publisher: Academic Press
ISBN: 0128130032
Category : Science
Languages : en
Pages : 376
Get Book Here
Book Description
Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more. - Provides reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Presents the latest release in the Advances in Quantum Chemistry series
Author: Leticia González
Publisher: John Wiley & Sons
ISBN: 1119417724
Category : Science
Languages : en
Pages : 688
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Book Description
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Author: Ross C. Walker
Publisher: John Wiley & Sons
ISBN: 1118670701
Category : Science
Languages : en
Pages : 368
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Book Description
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Author: Eric Von Hippel
Publisher: MIT Press
ISBN: 0262250179
Category : Business & Economics
Languages : en
Pages : 224
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Book Description
The process of user-centered innovation: how it can benefit both users and manufacturers and how its emergence will bring changes in business models and in public policy. Innovation is rapidly becoming democratized. Users, aided by improvements in computer and communications technology, increasingly can develop their own new products and services. These innovating users—both individuals and firms—often freely share their innovations with others, creating user-innovation communities and a rich intellectual commons. In Democratizing Innovation, Eric von Hippel looks closely at this emerging system of user-centered innovation. He explains why and when users find it profitable to develop new products and services for themselves, and why it often pays users to reveal their innovations freely for the use of all.The trend toward democratized innovation can be seen in software and information products—most notably in the free and open-source software movement—but also in physical products. Von Hippel's many examples of user innovation in action range from surgical equipment to surfboards to software security features. He shows that product and service development is concentrated among "lead users," who are ahead on marketplace trends and whose innovations are often commercially attractive. Von Hippel argues that manufacturers should redesign their innovation processes and that they should systematically seek out innovations developed by users. He points to businesses—the custom semiconductor industry is one example—that have learned to assist user-innovators by providing them with toolkits for developing new products. User innovation has a positive impact on social welfare, and von Hippel proposes that government policies, including R&D subsidies and tax credits, should be realigned to eliminate biases against it. The goal of a democratized user-centered innovation system, says von Hippel, is well worth striving for. An electronic version of this book is available under a Creative Commons license.
Author: Leticia González
Publisher: John Wiley & Sons
ISBN: 1119417759
Category : Science
Languages : en
Pages : 52
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Book Description
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Author: Peter M.A. Sloot
Publisher: Springer
ISBN: 9783540401964
Category : Computers
Languages : en
Pages : 0
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Book Description
Some of the most challenging problems in science and engineering are being addressed by the integration of computation and science, a research ?eld known as computational science. Computational science plays a vital role in fundamental advances in biology, physics, chemistry, astronomy, and a host of other disciplines. This is through the coordination of computation, data management, access to instrumentation, knowledge synthesis, and the use of new devices. It has an impact on researchers and practitioners in the sciences and beyond. The sheer size of many challenges in computational science dictates the use of supercomputing, parallel and distri- ted processing, grid-based processing, advanced visualization and sophisticated algorithms. At the dawn of the 21st century the series of International Conferences on Computational Science (ICCS) was initiated with a ?rst meeting in May 2001 in San Francisco. The success of that meeting motivated the organization of the - cond meeting held in Amsterdam April 21–24, 2002, where over 500 participants pushed the research ?eld further. The International Conference on Computational Science 2003 (ICCS 2003) is the follow-up to these earlier conferences. ICCS 2003 is unique, in that it was a single event held at two di?erent sites almost opposite each other on the globe – Melbourne, Australia and St. Petersburg, Russian Federation. The conference ran on the same dates at both locations and all the presented work was published in a single set of proceedings, which you hold in your hands right now.
Author: Donella Meadows
Publisher: Chelsea Green Publishing
ISBN: 1603581480
Category : Science
Languages : en
Pages : 242
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Book Description
The classic book on systems thinking—with more than half a million copies sold worldwide! "This is a fabulous book... This book opened my mind and reshaped the way I think about investing."—Forbes "Thinking in Systems is required reading for anyone hoping to run a successful company, community, or country. Learning how to think in systems is now part of change-agent literacy. And this is the best book of its kind."—Hunter Lovins In the years following her role as the lead author of the international bestseller, Limits to Growth—the first book to show the consequences of unchecked growth on a finite planet—Donella Meadows remained a pioneer of environmental and social analysis until her untimely death in 2001. Thinking in Systems is a concise and crucial book offering insight for problem solving on scales ranging from the personal to the global. Edited by the Sustainability Institute’s Diana Wright, this essential primer brings systems thinking out of the realm of computers and equations and into the tangible world, showing readers how to develop the systems-thinking skills that thought leaders across the globe consider critical for 21st-century life. Some of the biggest problems facing the world—war, hunger, poverty, and environmental degradation—are essentially system failures. They cannot be solved by fixing one piece in isolation from the others, because even seemingly minor details have enormous power to undermine the best efforts of too-narrow thinking. While readers will learn the conceptual tools and methods of systems thinking, the heart of the book is grander than methodology. Donella Meadows was known as much for nurturing positive outcomes as she was for delving into the science behind global dilemmas. She reminds readers to pay attention to what is important, not just what is quantifiable, to stay humble, and to stay a learner. In a world growing ever more complicated, crowded, and interdependent, Thinking in Systems helps readers avoid confusion and helplessness, the first step toward finding proactive and effective solutions.
Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119356040
Category : Science
Languages : en
Pages : 392
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Book Description
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
Author: Richard R. Nelson
Publisher: Harvard University Press
ISBN: 9780674041431
Category : Business & Economics
Languages : en
Pages : 456
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Book Description
This book contains the most sustained and serious attack on mainstream, neoclassical economics in more than forty years. Nelson and Winter focus their critique on the basic question of how firms and industries change overtime. They marshal significant objections to the fundamental neoclassical assumptions of profit maximization and market equilibrium, which they find ineffective in the analysis of technological innovation and the dynamics of competition among firms. To replace these assumptions, they borrow from biology the concept of natural selection to construct a precise and detailed evolutionary theory of business behavior. They grant that films are motivated by profit and engage in search for ways of improving profits, but they do not consider them to be profit maximizing. Likewise, they emphasize the tendency for the more profitable firms to drive the less profitable ones out of business, but they do not focus their analysis on hypothetical states of industry equilibrium. The results of their new paradigm and analytical framework are impressive. Not only have they been able to develop more coherent and powerful models of competitive firm dynamics under conditions of growth and technological change, but their approach is compatible with findings in psychology and other social sciences. Finally, their work has important implications for welfare economics and for government policy toward industry.
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Category : Science
Languages : en
Pages : 624
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Book Description
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
