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Computational Materials Science
This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.
Computational Chemistry
1. Relativistic multireference Moller-Plesset perturbation theory / Yasuyuki Ishikawa and Marius Jonas Vilkas -- 2. 15 years of Car-Parrinello simulations in physics, chemistry and biology / Ursula Rothlisberger -- 3. Methods of combined quantum/classical (QM/MM) modeling for large organometallic and metallobiochemical systems / Isaac B. Bersuker -- 4. A review of ab initio calculations on proton transfer in zeolites / Marcel Allavena and David White -- 5. Ionic clusters with weakly interacting components-magic numbers rationalized by the shell structure / Szczepan Roszak and Jerzy Leszczynski -- 6. Turning point quantization and scalet-wavelet analysis / Carlos R. Handy
Progress in Computational Physics of Matter
The aim of the book is to describe some of the recent advances, through computer simulation in a broad sense, in the understanding of the complex processes occurring in solids and liquids.The rapid growth of computer power, including the new parallel processors, has stimulated a ferment of new theoretical and computational ideas, which have been developed in particular by the authors in a pluriennal research project supported by Consiglio Nazionale delle Ricerche (CNR) for the development of novel software for large scale computations.The book will cover advances in ab initio (Car-Parrinello) molecular dynamics, quantum monte carlo simulations, self-consistent density functional computation ...
Materials Discovery and Design
This book addresses the current status, challenges and future directions of data-driven materials discovery and design. It presents the analysis and learning from data as a key theme in many science and cyber related applications. The challenging open questions as well as future directions in the application of data science to materials problems are sketched. Computational and experimental facilities today generate vast amounts of data at an unprecedented rate. The book gives guidance to discover new knowledge that enables materials innovation to address grand challenges in energy, environment and security, the clearer link needed between the data from these facilities and the theory and und...
Ab Initio Molecular Dynamics
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Chemistry at Extreme Conditions
Chemistry at Extreme Conditions covers those chemical processes that occur in the pressure regime of 0.5–200 GPa and temperature range of 500–5000 K and includes such varied phenomena as comet collisions, synthesis of super-hard materials, detonation and combustion of energetic materials, and organic conversions in the interior of planets. The book provides an insight into this active and exciting field of research. Written by top researchers in the field, the book covers state of the art experimental advances in high-pressure technology, from shock physics to laser-heating techniques to study the nature of the chemical bond in transient processes. The chapters have been conventionally o...
Proceedings of the International School of Physics "Enrico Fermi."
The field of cold atomic gases faced a revolution in 1995 when Bose-Einstein condensation was achieved. The quest for ultra-cold Fermi gases started shortly after the 1995 discovery, and quantum degeneracy in a gas of fermionic atoms was obtained in 1999. This work covers experimental techniques for the creation and study of Fermi quantum gases.
Physics with Many Positrons
With the exception of positron emission tomography (PET), the field of low energy positron science produces relatively few academic articles each year compared to more accessible fields. Though much has been achieved since the publication of two related volumes earlier in this series: Positron Solid State Physics (1981) and Positron Spectroscopy of Solids (1993), only the first steps have been made towards 'physics with many positrons': physical situations where the interactions of positrons with positrons can be observed. This 2009 "Enrico Fermi School" aims to stimulate the field o.
Thermoelectric Thin Films
This book will provide readers with deep insight into the intriguing science of thermoelectric thin films. It serves as a fundamental information source on the techniques and methodologies involved in thermoelectric thin film growth, characterization and device processing. This book involves widespread contributions on several categories of thermoelectric thin films: oxides, chalcogenides, iodates, nitrides and polymers. This will serve as an invaluable resource for experts to consolidate their knowledge and will provide insight and inspiration to beginners wishing to learn about thermoelectric thin films. Provides a single-source reference on a wide spectrum of topics related to thermoelectric thin films, from organic chemistry to devices, from physical chemistry to applied physics, from synthesis to device implementation; Covers several categories of thermoelectric thin films based on different material approaches such as oxides, chalcogenides, iodates, nitrides and polymers; Discusses synthesis, characterization, and device processing of thermoelectric thin films, as well as the nanoengineering approach to tailor the properties of the used materials at the nanoscale level.
Atomic Scale Dynamics at Surfaces
Experimental advances in helium atom scattering spectroscopy over the last forty years have allowed the measurement of surface phonon dispersion curves of more than 200 different crystal surfaces and overlayers of insulators, semiconductors and metals. The first part of the book presents, at a tutorial level, the fundamental concepts and methods in surface lattice dynamics, and the theory of atom-surface interaction and inelastic scattering in their various approximations, up to the recent electron-phonon theory of helium atom scattering from conducting surfaces. The second part of the book, after introducing the experimentalist to He-atom spectrometers and the rich phenomenology of helium a...
