Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1
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Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 by Mauro Ferrario,Giovanni Ciccotti,Kurt Binder Pdf
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.
Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 by Mauro Ferrario,Giovanni Ciccotti,Kurt Binder Pdf
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.
Computer Simulations in Condensed Matter: From Materials to Chemical Biology by Mauro Ferrario,Giovanni Ciccotti,Kurt Binder Pdf
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.
Advanced Computer Simulation Approaches for Soft Matter Sciences III by Christian Holm,Kurt Kremer Pdf
“Soft matter” is nowadays used to describe an increasingly important class of - terials that encompasses polymers, liquid crystals, molecular assemblies building hierarchical structures, organic-inorganic hybrids, and the whole area of colloidal science. Common to all is that ?uctuations, and thus the thermal energy k T and B entropy, play an important role. “Soft” then means that these materials are in a state of matter that is neither a simple liquid nor a hard solid of the type studied in hard condensed matter, hence sometimes many types of soft matter are also named “c- plex ?uids. ” Soft matter, either of synthetic or biological origin, has been a subject of physical and chemical research since the early ?nding of Staudinger that long chain mo- cules exist. From then on, synthetic chemistry as well as physical characterization underwent an enormous development. One of the outcomes is the abundant pr- ence of polymeric materials in our everyday life. Nowadays, methods developed for synthetic polymers are being more and more applied to biological soft matter. The link between modern biophysics and soft matter physics is quite close in many respects. This also means that the focus of research has moved from simple - mopolymers to more complex structures, such as branched objects, heteropolymers (random copolymers, proteins), polyelectrolytes, amphiphiles and so on.
Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics by Wang Enge,Li Xin-zheng Pdf
This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research. Contents: Introduction to Computer Simulations of Molecules and Condensed MatterQuantum Chemistry Methods and Density-Functional TheoryPseudopotentials, Full Potential, and Basis SetsMany-Body Green's Function Theory and the GW ApproximationMolecular DynamicsExtension of Molecular Dynamics, Enhanced Sampling and the Free-Energy CalculationsQuantum Nuclear EffectsAppendices: Useful Mathematical RelationsExpansion of a Non-Local FunctionThe Brillouin-Zone IntegrationThe Frequency IntegrationReferencesAcknowledgements Readership: Researchers in computational condensed matter physics. Keywords: Electronic Structures;First-Principle;Molecular Dynamics;Path-IntegralReview: Key Features: Elaboration on a framework of concepts based on the authors' research experiencesIllustrations of methods ranging from electronic structures to molecular dynamicsDetailed explanation of the path-integral method
Monte Carlo Simulation in Statistical Physics by Kurt Binder,Dieter W. Heermann Pdf
The sixth edition of this highly successful textbook provides a detailed introduction to Monte Carlo simulation in statistical physics, which deals with the computer simulation of many-body systems in condensed matter physics and related fields of physics and beyond (traffic flows, stock market fluctuations, etc.). Using random numbers generated by a computer, these powerful simulation methods calculate probability distributions, making it possible to estimate the thermodynamic properties of various systems. The book describes the theoretical background of these methods, enabling newcomers to perform such simulations and to analyse their results. It features a modular structure, with two chapters providing a basic pedagogic introduction plus exercises suitable for university courses; the remaining chapters cover major recent developments in the field. This edition has been updated with two new chapters dealing with recently developed powerful special algorithms and with finite size scaling tools for the study of interfacial phenomena, which are important for nanoscience. Previous editions have been highly praised and widely used by both students and advanced researchers.
Quantum Dynamical Semigroups and Applications by Robert Alicki,K. Lendi Pdf
Reinvigorated by advances and insights the quantum theory of irreversible processes has recently attracted growing attention. This volume introduces the very basic concepts of semigroup dynamics of open quantum systems and reviews a variety of modern applications. Originally published as Volume 286 (1987) in Lecture in Physics, this volume has been newly typeset, revised and corrected and also expanded to include a review on recent developments.
Ageing and the Glass Transition by Malte Henkel,Michel Pleimling,Roland Sanctuary Pdf
Understanding cooperative phenomena far from equilibrium is one of the fascinating challenges of present-day many-body physics. Glassy behaviour and the physical ageing process of such materials are paradigmatic examples. The present volume, primarily intended as introduction and reference, collects six extensive lectures addressing selected experimental and theoretical issues in the field of glassy systems.
Mesoscopic Thermodynamics for Scientists and Engineers by Mikhail A. Anisimov,Thomas J. Longo Pdf
Provides comprehensive coverage of the fundamentals of mesoscopic thermodynamics Mesoscopic Thermodynamics for Scientists and Engineers presents a unified conceptual approach to the core principles of equilibrium and nonequilibrium thermodynamics. Emphasizing the concept of universality at the mesoscale, this authoritative textbook provides the knowledge required for understanding and utilizing mesoscopic phenomena in a wide range of new and emerging technologies. Divided into two parts, Mesoscopic Thermodynamics for Scientists and Engineers opens with a concise summary of classical thermodynamics and nonequilibrium thermodynamics, followed by a detailed description of fluctuations and local (spatially-dependent) properties. Part II presents a universal approach to specific meso-heterogeneous systems, illustrated by numerous examples from experimental and computational studies that align with contemporary research and engineering practice. Bridges the gap between conventional courses in thermodynamics and real-world practice Provides in-depth instruction on applying thermodynamics to current problems involving meso- and nano-heterogeneous systems Contains a wealth of examples of simple and complex fluids, polymers, liquid crystals, and supramolecular equilibrium and dissipative structures Includes practical exercises and references to textbooks, monographs, and journal articles in each chapter Mesoscopic Thermodynamics for Scientists and Engineers is an excellent textbook for advanced undergraduate and graduate students in physics, chemistry, and chemical, mechanical, and materials science engineering, as well as an invaluable reference for engineers and researchers engaged in soft-condensed matter physics and chemistry, nanoscience and nanotechnology, and mechanical, chemical, and biomolecular engineering.
Very High Resolution Photoelectron Spectroscopy by Stephan Hüfner Pdf
Photoemission spectroscopy is one of the most extensively used methods to study the electronic structure of atoms, molecules, and solids and their surfaces. This volume introduces and surveys the field at highest energy and momentum resolutions allowing for a new range of applications, in particular for studies of high temperature superconductors.
A Guide to Monte Carlo Simulations in Statistical Physics by David P. Landau,Kurt Binder Pdf
Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. This edition now contains material describing powerful new algorithms that have appeared since the previous edition was published, and highlights recent technical advances and key applications that these algorithms now make possible. Updates also include several new sections and a chapter on the use of Monte Carlo simulations of biological molecules. Throughout the book there are many applications, examples, recipes, case studies, and exercises to help the reader understand the material. It is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.
Foundations of Molecular Modeling and Simulation by Edward J. Maginn,Jeffrey Errington Pdf
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Progress in Understanding of Polymer Crystallization by Günter Reiter,Gert R. Strobl Pdf
In the context of polymer crystallization there are several still open and often controversially debated questions. The present volume addresses issues such as novel general views and concepts. It presents new ideas in a connected and accessible way. The intention is thus not only to provide a summary of the present state-of-the-art to all active works but to provide an entry point to newcomer and graduate students entering the field.
Complex Plasmas by Michael Bonitz,Jose Lopez,Kurt Becker,Hauke Thomsen Pdf
This book provides the reader with an introduction to the physics of complex plasmas, a discussion of the specific scientific and technical challenges they present and an overview of their potential technological applications. Complex plasmas differ from conventional high-temperature plasmas in several ways: they may contain additional species, including nano meter- to micrometer-sized particles, negative ions, molecules and radicals and they may exhibit strong correlations or quantum effects. This book introduces the classical and quantum mechanical approaches used to describe and simulate complex plasmas. It also covers some key experimental techniques used in the analysis of these plasmas, including calorimetric probe methods, IR absorption techniques and X-ray absorption spectroscopy. The final part of the book reviews the emerging applications of microcavity and microchannel plasmas, the synthesis and assembly of nanomaterials through plasma electrochemistry, the large-scale generation of ozone using microplasmas and novel applications of atmospheric-pressure non-thermal plasmas in dentistry. Going beyond the scope of traditional plasma texts, the presentation is very well suited for senior undergraduate, graduate students and postdoctoral researchers specializing in plasma physics.
