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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.
Parallel Computing: Technology Trends
The year 2019 marked four decades of cluster computing, a history that began in 1979 when the first cluster systems using Components Off The Shelf (COTS) became operational. This achievement resulted in a rapidly growing interest in affordable parallel computing for solving compute intensive and large scale problems. It also directly lead to the founding of the Parco conference series. Starting in 1983, the International Conference on Parallel Computing, ParCo, has long been a leading venue for discussions of important developments, applications, and future trends in cluster computing, parallel computing, and high-performance computing. ParCo2019, held in Prague, Czech Republic, from 10 – ...
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.
Computer Simulations in Condensed Matter: From Materials to Chemical Biology
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.
Physics And Chemistry Of Fullerenes And Derivatives - Proceedings Of The International Winterschool On Electronic Properties Of Novel Materials
The year 1995 witnessed the tenth anniversary of the International Winterschools in Kirchberg, Tyrol/Austria. These schools are devoted to the Electronic Properties of Novel Materials, having started with coverage of research on conducting polymers and high temperature superconductors to presently focusing on Fullerene, the newly discovered third allotrope of carbon.This year's proceedings present about ten tutorial and review papers on physics, chemistry, and material science of Fullerene, Fullerene derivatives and nanotubes, as well as bout a hundred research contributions on the latest development in this field including a summary on the assessment of the applications potential of the materials and phenomena which have already evolved from the activities in the past couple of years.
Atomistic Approaches in Modern Biology
With contributions by numerous experts
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...
Bridging the Time Scales
The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.
Understanding Molecular Simulation
Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementati...
Reviews in Computational Chemistry, Volume 27
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
