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Electronic Structure Calculations for Solids and Molecules
Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Guidebook to Real Time Electron Dynamics
This practical book presents an overview of the various approaches developed to understand the dynamics of electronic systems in physics and chemistry. It also illustrates typical application examples, namely atoms, molecules, and clusters such as nano objects. For each system, the book reviews its key features and concepts and also provides a wider perspective on other physical systems such as atomic nuclei and quantum dots. There exist a large number of theories adapted to specific physical situations (both in space and time), but there is not yet a common theory for all possible dynamical scenarios. This book provides a general perspective on the topic, supplying the reader with a guidebo...
High Performance Computing on Vector Systems 2006
The book presents the state-of-the-art in high performance computing and simulation on modern supercomputer architectures. It covers trends in high performance application software development in general and specifically for parallel vector architectures. The contributions cover among others the field of computational fluid dynamics, physics, chemistry, and meteorology. Innovative application fields like reactive flow simulations and nano technology are presented.
Strongly Coupled Coulomb Systems
The International Conference on Strongly Coupled Coulomb Systems was held on the campus of Boston College in Newton, Massachusetts, August 3–10, 1997. Although this conference was the first under a new name, it was the continuation of a series of international meetings on strongly coupled plasmas and other Coulomb systems that started with the NATO Summer Institute on Strongly Coupled Plasmas, almost exactly twenty years prior to this conference, in July of 1977 in Orleans la Source, France. Over the intervening period the field of strongly coupled plasmas has developed vigorously. In the 1977 meeting the emphasis was on computer (Monte Carlo and molecular dynamics) simulations which provi...
The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State
This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.
Atomic-Scale Modelling of Electrochemical Systems
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of i...
Physical Review
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The Power of Ideology
In this prodigiously researched book, Emanuel Adler addresses the hotly contested issue of how developing nations can emerge from the economic and technological tutelage of the developed world. Is the dependence of Third World countries on multinational corporations—especially in the realm of high technology—a permanent fixture of an inherently unequal relationship? Or can it be managed by the developing nations for their benefit? By a masterful comparative study of the development of science and technology in Argentina and Brazil, the author discusses governmental policies that are effective in attaining autonomous technological development. Professor Adler provides a useful corrective ...
Physics and Chemistry of the Fullerenes
The discovery of C60 and C70, icosahedral spherical and ellipsoidal carbon species in September 1985, followed by their successful synthesis in 1990, excited the imagination of many scientists and demanded a radical revision of old, seemingly well-founded, preconceptions in carbon science, leading to the institution of a new, multidisciplinary science of chemistry, physics and materials science in the round.
Physics and Chemistry of the Fullerenes
In September 1985, in an attempt to simulate the chemistry in a carbon star, Harry Kroto, Bob Curl and Richard Smalley set up a mass spectrometry experiment to study the plasma produced by focusing a pulsed laser on solid graphite. Serendipitously, a dominant 720 amu mass peak corresponding to a C60 species was revealed in the time-of-flight mass spectrum of the resulting carbon clusters. It was proposed that this C60 cluster had the closed cage structure of a truncated icosahedron (a soccerball) and was named Buckminsterfullerene because geodesic dome concepts, pioneered by the architect Buckminster Fuller, played an important part in arriving at this solution. The signal for a C70 species ...
