Download or read book Progress in Computational Physics of Matter written by Luciano Reatto and published by World Scientific. This book was released on 1995 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 of electronic states, classical molecular dynamics simulation of thermodynamic processes, chemical reactions and transport properties.Besides the description of the results of these techniques in leading edge applications, the book will address specific aspects of the algorithms and software which have been developed by the authors in order to implement in an efficient way the new theoretical advances in these computationally intensive problems.These aspects which are generally not discussed in any detail in the literature, can be of great help for newcomers in the field.
Download or read book Progress In Computational Physics Of Matter Methods Software And Applications written by Franca Manghi and published by World Scientific. This book was released on 1995-12-21 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 of electronic states, classical molecular dynamics simulation of thermodynamic processes, chemical reactions and transport properties.Besides the description of the results of these techniques in leading edge applications, the book will address specific aspects of the algorithms and software which have been developed by the authors in order to implement in an efficient way the new theoretical advances in these computationally intensive problems.These aspects which are generally not discussed in any detail in the literature, can be of great help for newcomers in the field.
Download or read book Reviews in Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. 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
Download or read book Spectroscopic Techniques in Biophysics written by Giorgio Mario Giacometti and published by IOS Press. This book was released on 2001 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together the lectures given during the 1999 session of the School of Pure and Applied Biophysics. It concerns a number of spectroscopic tools, both experimental and computational, frequently encountered in biophysical research. The chapters of the book have been compiled from the lecture notes distributed among the participants at the school. The authors are specialists in their respective fields.
Download or read book Reviews in Computational Chemistry Volume 15 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Download or read book Energy Transfer Dynamics in Biomaterial Systems written by Irene Burghardt and published by Springer Science & Business Media. This book was released on 2009-09-22 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today’s grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature’s 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.
Download or read book Methods In Computational Physics Advances In Research And Applications written by Sidney Alder and published by . This book was released on 1967 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Information Technology and Computational Physics written by Piotr Kulczycki and published by Springer. This book was released on 2017-05-31 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: A broad spectrum of modern Information Technology (IT) tools, techniques, main developments and still open challenges is presented. Emphasis is on new research directions in various fields of science and technology that are related to data analysis, data mining, knowledge discovery, information retrieval, clustering and classification, decision making and decision support, control, computational mathematics and physics, to name a few. Applications in many relevant fields are presented, notably in telecommunication, social networks, recommender systems, fault detection, robotics, image analysis and recognition, electronics, etc. The methods used by the authors range from high level formal mathematical tools and techniques, through algorithmic and computational tools, to modern metaheuristics.
Download or read book Monte Carlo and Molecular Dynamics of Condensed Matter Systems written by Kurt Binder and published by Compositori. This book was released on 1996 with total page 1010 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Methods in Computational Physics written by Berni Alder and published by . This book was released on 1976 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure Calculations on Graphics Processing Units written by Ross C. Walker and published by John Wiley & Sons. This book was released on 2016-02-16 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Quantum Computing written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2019-03-27 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics, the subfield of physics that describes the behavior of very small (quantum) particles, provides the basis for a new paradigm of computing. First proposed in the 1980s as a way to improve computational modeling of quantum systems, the field of quantum computing has recently garnered significant attention due to progress in building small-scale devices. However, significant technical advances will be required before a large-scale, practical quantum computer can be achieved. Quantum Computing: Progress and Prospects provides an introduction to the field, including the unique characteristics and constraints of the technology, and assesses the feasibility and implications of creating a functional quantum computer capable of addressing real-world problems. This report considers hardware and software requirements, quantum algorithms, drivers of advances in quantum computing and quantum devices, benchmarks associated with relevant use cases, the time and resources required, and how to assess the probability of success.
Download or read book Frontiers and Challenges in Warm Dense Matter written by Frank Graziani and published by Springer Science & Business. This book was released on 2014-04-28 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Warm Dense Matter (WDM) occupies a loosely defined region of phase space intermediate between solid, liquid, gas, and plasma, and typically shares characteristics of two or more of these phases. WDM is generally associated with the combination of strongly coupled ions and moderately degenerate electrons, and careful attention to quantum physics and electronic structure is essential. The lack of a small perturbation parameter greatly limits approximate attempts at its accurate description. Since WDM resides at the intersection of solid state and high energy density physics, many high energy density physics (HEDP) experiments pass through this difficult region of phase space. Thus, understanding and modeling WDM is key to the success of experiments on diverse facilities. These include the National Ignition Campaign centered on the National Ignition Facility (NIF), pulsed-power driven experiments on the Z machine, ion-beam-driven WDM experiments on the NDCX-II, and fundamental WDM research at the Linear Coherent Light Source (LCLS). Warm Dense Matter is also ubiquitous in planetary science and astrophysics, particularly with respect to unresolved questions concerning the structure and age of the gas giants, the nature of exosolar planets, and the cosmochronology of white dwarf stars. In this book we explore established and promising approaches to the modeling of WDM, foundational issues concerning the correct theoretical description of WDM, and the challenging practical issues of numerically modeling strongly coupled systems with many degrees of freedom.
Download or read book Subject Guide to Books in Print written by and published by . This book was released on 1997 with total page 3310 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Methods in Computational Physics written by and published by . This book was released on 1976 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Physics A Practical Introduction to Computational Physics and Scientific Computing using C Vol II written by Konstantinos Anagnostopoulos and published by Lulu.com. This book was released on 2016-12-06 with total page 393 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is an introduction to the computational methods used in physics, but also in other scientific fields. It is addressed to an audience that has already been exposed to the introductory level of college physics, usually taught during the first two years of an undergraduate program in science and engineering. It assumes no prior knowledge of numerical analysis, programming or computers and teaches whatever is necessary for the solution of the problems addressed in the text. It can be used as a textbook in introductory computational physics or scientific computing classes. The book starts with very simple problems in particle motion and ends with an in-depth discussion of advanced techniques used in Monte Carlo simulations in statistical mechanics. The level of instruction rises slowly, while discussing problems like the diffusion equation, electrostatics on the plane, quantum mechanics and random walks. All the material can be taught in two semesters, but a selection of topics can form the material of a one semester course. The book aims to provide the students with the background and the experience needed in order to advance to high performance computing projects in science and engineering. It puts emphasis on hands--on programming of numerical code but also on the production, analysis and interpretation of data. But it also tries to keep the students motivated by considering interesting applications in physics, like chaos, quantum mechanics, special relativity and the physics of phase transitions. There is a C++ and a Fortran edition for the core programming. Data analysis is performed using the powerful tools of the GNU/Linux environment. All the necessary software is open source and freely available. The book and the accompanying software are given under a Creative Commons License/GNU public License as a service to the community. It can be used freely as a whole, or any part of it, in any form, by anyone. There is no official distribution of hard copies, but you can use the printing service of your preference in order produce any number of copies you need for you and/or your students. For the lazy ones, a very nice and cheap paperback can be purchaced from lulu.com, amazon.com and conventional bookstores. The ebook can be read in most electronic devices like your PC, tablet or favorite ebook reader and it is freely available from the book's website.
