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Ab Initio I
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Book Synopsis Spanish ab initio for the IB Diploma by : J. Rafael Angel
Download or read book Spanish ab initio for the IB Diploma written by J. Rafael Angel and published by Hodder Education. This book was released on 2019-06-03 with total page 744 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ensure that the needs of all IB Students are met with this comprehensive and flexible Student Book, written specifically for the updated Spanish ab initio course. - Communicate confidently by exploring the five prescribed themes through authentic texts and skills practice at the right level, delivered in clear learning pathways. - Produce coherent written texts and deliver proficient presentations with grammar and vocabulary introduced in context and in relation to appropriate spoken and written registers. - Improve receptive skills with authentic written texts, audio recordings spoken at a natural pace, and carefully crafted reading and listening tasks. - Promote global citizenship, intercultural understanding and an appreciation of Hispanic cultures through a wide range of text types and cultural material from around the world. - Deliver effective practice with a range of structured tasks within each unit that build reading, listening, speaking and writing skills. - Establish meaningful links to TOK and CAS, and identify learner profile attributes in action. The audio for the Student Book is FREE to download from www.hoddereducation.com/ibextras Answers to the Student Book are included in the accompanying subscription based, Teaching and Learning Resources
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis My IB English Ab Initio Portfolio by : Ronny Mintjens
Download or read book My IB English Ab Initio Portfolio written by Ronny Mintjens and published by . This book was released on 2016-08-30 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The IB English Ab Initio Student Portfolio is an interactive practice and revision resource that helps the students prepare for the four assessment components of this language acquisition course. With the help of 321 questions and 321 answer tables that cover the complete Ab Initio course, the students will be able to fully develop their personalized answers and thus establish an organic Portfolio of their learning. The answer tables in the Portfolio apply to reading, writing, listening and speaking, and the Portfolio is also supported by online resources on the author's personal website. The IB English Ab Initio Student Portfolio is best used together with the Language Ab Initio Student Workbook but can also be used independently, both in the classroom and at home.
Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Book Synopsis Hartree-Fock Ab Initio Treatment of Crystalline Systems by : Cesare Pisani
Download or read book Hartree-Fock Ab Initio Treatment of Crystalline Systems written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.
Book Synopsis Ab Initio Calculations by : Petr Carsky
Download or read book Ab Initio Calculations written by Petr Carsky and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Until recently quantum chemical ab initio calculations were re stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : "Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera ture "approximately eighty calculations, three-fourths of which are for diatomic molecules ••• There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many -center two-electron integrals is very much less than for the diatom ic case". Among the noted twenty calculations, SiH was the largest 4 molecule treated. In most cases a minimal basis set was used and the many-center two-electron integrals were calculated in an approximate way. Under these circumstances the ab initio calculations could hard ly provide useful chemical information. It is therefore no wonder that the dominating role in the field of chemical applications was played by semiempirical and empirical methods. The situation changed essentially in the next decade. The problem of many-center integrals was solved, efficient and sophisticated computer programs were devel oped, basis sets suitable for a given type of problem were suggested, and, meanwhile, a considerable amount of results has been accumulated which serve as a valuable comparative material. The progress was of course inseparable from the development and availability of computers.
Book Synopsis Monte Carlo Methods In Ab Initio Quantum Chemistry by : Brian L Hammond
Download or read book Monte Carlo Methods In Ab Initio Quantum Chemistry written by Brian L Hammond and published by World Scientific. This book was released on 1994-03-29 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are:
Book Synopsis Data Management for Researchers by : Kristin Briney
Download or read book Data Management for Researchers written by Kristin Briney and published by Pelagic Publishing Ltd. This book was released on 2015-09-01 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive guide to everything scientists need to know about data management, this book is essential for researchers who need to learn how to organize, document and take care of their own data. Researchers in all disciplines are faced with the challenge of managing the growing amounts of digital data that are the foundation of their research. Kristin Briney offers practical advice and clearly explains policies and principles, in an accessible and in-depth text that will allow researchers to understand and achieve the goal of better research data management. Data Management for Researchers includes sections on: * The data problem – an introduction to the growing importance and challenges of using digital data in research. Covers both the inherent problems with managing digital information, as well as how the research landscape is changing to give more value to research datasets and code. * The data lifecycle – a framework for data’s place within the research process and how data’s role is changing. Greater emphasis on data sharing and data reuse will not only change the way we conduct research but also how we manage research data. * Planning for data management – covers the many aspects of data management and how to put them together in a data management plan. This section also includes sample data management plans. * Documenting your data – an often overlooked part of the data management process, but one that is critical to good management; data without documentation are frequently unusable. * Organizing your data – explains how to keep your data in order using organizational systems and file naming conventions. This section also covers using a database to organize and analyze content. * Improving data analysis – covers managing information through the analysis process. This section starts by comparing the management of raw and analyzed data and then describes ways to make analysis easier, such as spreadsheet best practices. It also examines practices for research code, including version control systems. * Managing secure and private data – many researchers are dealing with data that require extra security. This section outlines what data falls into this category and some of the policies that apply, before addressing the best practices for keeping data secure. * Short-term storage – deals with the practical matters of storage and backup and covers the many options available. This section also goes through the best practices to insure that data are not lost. * Preserving and archiving your data – digital data can have a long life if properly cared for. This section covers managing data in the long term including choosing good file formats and media, as well as determining who will manage the data after the end of the project. * Sharing/publishing your data – addresses how to make data sharing across research groups easier, as well as how and why to publicly share data. This section covers intellectual property and licenses for datasets, before ending with the altmetrics that measure the impact of publicly shared data. * Reusing data – as more data are shared, it becomes possible to use outside data in your research. This chapter discusses strategies for finding datasets and lays out how to cite data once you have found it. This book is designed for active scientific researchers but it is useful for anyone who wants to get more from their data: academics, educators, professionals or anyone who teaches data management, sharing and preservation. "An excellent practical treatise on the art and practice of data management, this book is essential to any researcher, regardless of subject or discipline." —Robert Buntrock, Chemical Information Bulletin
Book Synopsis AB INITIO Molecular Orbital Theory by : Warren J. Hehre
Download or read book AB INITIO Molecular Orbital Theory written by Warren J. Hehre and published by Wiley-Interscience. This book was released on 1986-03-24 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.
Download or read book Big Data written by James Warren and published by Simon and Schuster. This book was released on 2015-04-29 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: Summary Big Data teaches you to build big data systems using an architecture that takes advantage of clustered hardware along with new tools designed specifically to capture and analyze web-scale data. It describes a scalable, easy-to-understand approach to big data systems that can be built and run by a small team. Following a realistic example, this book guides readers through the theory of big data systems, how to implement them in practice, and how to deploy and operate them once they're built. Purchase of the print book includes a free eBook in PDF, Kindle, and ePub formats from Manning Publications. About the Book Web-scale applications like social networks, real-time analytics, or e-commerce sites deal with a lot of data, whose volume and velocity exceed the limits of traditional database systems. These applications require architectures built around clusters of machines to store and process data of any size, or speed. Fortunately, scale and simplicity are not mutually exclusive. Big Data teaches you to build big data systems using an architecture designed specifically to capture and analyze web-scale data. This book presents the Lambda Architecture, a scalable, easy-to-understand approach that can be built and run by a small team. You'll explore the theory of big data systems and how to implement them in practice. In addition to discovering a general framework for processing big data, you'll learn specific technologies like Hadoop, Storm, and NoSQL databases. This book requires no previous exposure to large-scale data analysis or NoSQL tools. Familiarity with traditional databases is helpful. What's Inside Introduction to big data systems Real-time processing of web-scale data Tools like Hadoop, Cassandra, and Storm Extensions to traditional database skills About the Authors Nathan Marz is the creator of Apache Storm and the originator of the Lambda Architecture for big data systems. James Warren is an analytics architect with a background in machine learning and scientific computing. Table of Contents A new paradigm for Big Data PART 1 BATCH LAYER Data model for Big Data Data model for Big Data: Illustration Data storage on the batch layer Data storage on the batch layer: Illustration Batch layer Batch layer: Illustration An example batch layer: Architecture and algorithms An example batch layer: Implementation PART 2 SERVING LAYER Serving layer Serving layer: Illustration PART 3 SPEED LAYER Realtime views Realtime views: Illustration Queuing and stream processing Queuing and stream processing: Illustration Micro-batch stream processing Micro-batch stream processing: Illustration Lambda Architecture in depth
Book Synopsis Ab initio Calculation Tutorial by : Ryo Maezono
Download or read book Ab initio Calculation Tutorial written by Ryo Maezono and published by Springer Nature. This book was released on 2023-05-16 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Book Synopsis Mathematical Models and Methods for Ab Initio Quantum Chemistry by : M. Defranceschi
Download or read book Mathematical Models and Methods for Ab Initio Quantum Chemistry written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.
Book Synopsis Materials Modelling Using Density Functional Theory by : Feliciano Giustino
Download or read book Materials Modelling Using Density Functional Theory written by Feliciano Giustino and published by Oxford University Press, USA. This book was released on 2014 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
Download or read book Ab initio calculations written by and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab Initio Valence Calculations in Chemistry by : D. B. Cook
Download or read book Ab Initio Valence Calculations in Chemistry written by D. B. Cook and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.
Author :Maria Chiara Scappaticcio Publisher :Walter de Gruyter GmbH & Co KG ISBN 13 :3110688808 Total Pages :471 pages Book Rating :4.1/5 (16 download)
Book Synopsis Seneca the Elder and His Rediscovered ›Historiae ab initio bellorum civilium‹ by : Maria Chiara Scappaticcio
Download or read book Seneca the Elder and His Rediscovered ›Historiae ab initio bellorum civilium‹ written by Maria Chiara Scappaticcio and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-06-08 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: The refreshed insights into early-imperial Roman historiography this book offers are linked to a recent discovery. In the spring of 2014, the binders of the archive of Robert Marichal were dusted off by the ERC funded project PLATINUM (ERC-StG 2014 n°636983) in response to Tiziano Dorandi’s recollections of a series of unpublished notes on Latin texts on papyrus. Among these was an in-progress edition of the Latin rolls from Herculaneum, together with Marichal’s intuition that one of them had to be ascribed to a certain ‘Annaeus Seneca’. PLATINUM followed the unpublished intuition by Robert Marichal as one path of investigation in its own research and work. Working on the Latin P.Herc. 1067 led to confirm Marichal’s intuitions and to go beyond it: P.Herc. 1067 is the only extant direct witness to Seneca the Elder’s Historiae. Bringing a new and important chapter of Latin literature arise out of a charred papyrus is significant. The present volume is made up of two complementary sections, each of which contains seven contributions. They are in close dialogue with each other, as looking at the same literary matter from several points of view yields undeniable advantages and represents an innovative and fruitful step in Latin literary criticism. These two sections express the two different but interlinked axes along which the contributions were developed. On one side, the focus is on the starting point of the debate, namely the discovery of the papyrus roll transmitting the Historiae of Seneca the Elder and how such a discovery can be integrated with prior knowledge about this historiographical work. On the other side, there is a broader view on early-imperial Roman historiography, to which the new perspectives opened by the rediscovery of Seneca the Elder’s Historiae greatly contribute.
Book Synopsis Photonic Crystals by : John D. Joannopoulos
Download or read book Photonic Crystals written by John D. Joannopoulos and published by Princeton University Press. This book was released on 2011-10-30 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since it was first published in 1995, Photonic Crystals has remained the definitive text for both undergraduates and researchers on photonic band-gap materials and their use in controlling the propagation of light. This newly expanded and revised edition covers the latest developments in the field, providing the most up-to-date, concise, and comprehensive book available on these novel materials and their applications. Starting from Maxwell's equations and Fourier analysis, the authors develop the theoretical tools of photonics using principles of linear algebra and symmetry, emphasizing analogies with traditional solid-state physics and quantum theory. They then investigate the unique phenomena that take place within photonic crystals at defect sites and surfaces, from one to three dimensions. This new edition includes entirely new chapters describing important hybrid structures that use band gaps or periodicity only in some directions: periodic waveguides, photonic-crystal slabs, and photonic-crystal fibers. The authors demonstrate how the capabilities of photonic crystals to localize light can be put to work in devices such as filters and splitters. A new appendix provides an overview of computational methods for electromagnetism. Existing chapters have been considerably updated and expanded to include many new three-dimensional photonic crystals, an extensive tutorial on device design using temporal coupled-mode theory, discussions of diffraction and refraction at crystal interfaces, and more. Richly illustrated and accessibly written, Photonic Crystals is an indispensable resource for students and researchers. Extensively revised and expanded Features improved graphics throughout Includes new chapters on photonic-crystal fibers and combined index-and band-gap-guiding Provides an introduction to coupled-mode theory as a powerful tool for device design Covers many new topics, including omnidirectional reflection, anomalous refraction and diffraction, computational photonics, and much more.
