Download or read book Beyond Standard Quantum Chemistry written by Ramón Hernández-Lamoneda and published by . This book was released on 2007-01-01 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present book represents an effort to illustrate the breadth and quality of theoretical chemistry research developed at the Universidad Autónoma del Estado de Morelos(UAEMor) in Cuernavaca, México. The reader will find that the contents covered in eight chapters are heterogeneous in their subject matter but, on the other hand, they encompass a wide variety of topics of current research interest in the theoretical chemistry community. The chapters have been ordered from the gas phase, passing to properties of small clusters and liquid solutions, finally leading to solid state studies. The first three chapters deal with small but challenging molecular systems, use of state of the art methodology in their description and a detailed comparison with recent high quality experimental information. Even though the emphasis is on a quantitative description, which challenges contemporary experiments, often new qualitative insights are obtained from these studies which help in the interpretation of previous experimental data and suggest new directions for future work. The next three chapters are devoted to the theoretical description of solvation effects, they go from a microscopic analysis of hydration to an account of the thermodynamical and structural properties of liquid solutions. Starting with detailed studies of protonated water clusters of increasing size, which rely on semiempirical electronic structure calculations, they provide a bridge with the previous chapters, then going to studies of solvation effects for larger solutes using a combination of ab initio based intermolecular potentials together with Monte Carlo simulations as a means to improve models based on the properties of the cavity around the solute and ending with a study of how to improve models that treat the solvent as a continuum by including a microscopic description of the solvent through the use of a lattice around the solute with points of adjustable polarizability. The book closes with two methodologically oriented studies on solid state theoretical chemistry. Both studies illustrate the fact that the development of ab initio methodology and its numerical implementation for the case of crystals is still a very active area of research which borrows some ideas from the more mature molecular electronic structure but has to tackle challenging problems which are inherent to the perfect crystal approach. This is the case in the first study of this section, in which the particular role of space symmetry in the computational implementation of the vibrational analysis in crystalline systems is highlighted. As regards the last chapter, it is devoted to develop a general way to perform variational procedures in crystalline systems in terms of Localized Wannier Functions, which provide a representation alternative to that of the usually considered Bloch Functions. The extension of the Boys localization scheme to periodic systems is used as an illustrating example of the general procedure. We believe that a common ground for all the chapters is the fact that the theoretical tools that are being developed and/or applied to describe a rich variety of chemical systems provide alternatives either in conceptual framework and new qualitative insights, computational efficiency or accuracy in quantitative comparisons with experiment, which go beyond the standard approaches. Most of the contributions include international collaborations which certainly add to the richness and quality of this book and I am sure the local authors will continue to benefit from such collaborations. It is our hope that the current volume will serve as a useful introduction to current research in theoretical chemistry for graduate students and post-doctoral associates but also as a reference for experts coming from the main areas of specialization in this field. The book can also be valuable for experimentalists since several of the book chapters address problems which are being analyzed both by experiment and theory.
Download or read book Quantum Theory for Chemical Applications written by Jochen Autschbach and published by Oxford University Press, USA. This book was released on 2020-09-17 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
Download or read book Quantum Theory for Chemical Applications written by Jochen Autschbach and published by Oxford University Press. This book was released on 2020-12-07 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important--now more than ever--that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.
Download or read book Advances in Quantum Chemistry written by Erkki J. Brändas and published by Academic Press. This book was released on 2011-07-08 with total page 401 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments
Download or read book Beyond the Quantum written by Theo M. Nieuwenhuizen and published by World Scientific. This book was released on 2007 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Already Einstein could never see quantum mechanics as a complete theory. Nowadays, many researchers, including 't Hooft, view quantum mechanics as a statistical description of some underlying reality. The workshop Beyond the Quantum, organized in Spring 2006 at the Lorentz Center in Leiden, The Netherlands, was one of the first meetings completely devoted to physics that may need an explanation beyond quantum mechanics. A broad variety of subjects was covered. The present book reflects this. Sample Chapter(s). Chapter 1: The Mathematical Basis for Deterministic Quantum Mechanics (267 KB). Contents: Introductions: The Mathematical Basis for Deterministic Quantum Mechanics (G 't Hooft); What Did We Learn from Quantum Gravity? (A Ashtekar); BoseOCoEinstein Condensates and EPR Quantum Non-Locality (F Lalo1/2); The Quantum Measurement Process: Lessons from an Exactly Solvable Model (A E Allahverdyan et al.); Quantum Mechanics and Quantum Information: POVMs: A Small but Important Step Beyond Standard Quantum Mechanics (W M de Muynck); State Reduction by Measurements with a Null Result (G Nienhuis); Solving Open Questions in the BoseOCoEinstein Condensation of an Ideal Gas via a Hybrid Mixture of Laser and Statistical Physics (M Kim et al.); Long Distance Correlations and Bell Inequalities: Fair Sampling vs No-Signalling Principle in EPR Experiments (G Adenier & A Yu Khrennikov); Mathematical Foundations: Where the Mathematical Structure of Quantum Mechanics Comes From (G M D'Ariano); Phase Space Description of Quantum Mechanics and Non-Commutative Geometry: Wigner-Moyal and Bohm in a Wider Context (B J Hiley); Quantum Mechanics as Simple Algorithm for Approximation of Classical Integrals (A Yu Khrennikov); Stochastic Electrodynamics: Some Quantum Experiments from the Point of View of Stochastic Electrodynamics (V apicka et al.); Models for the Electron: Rotating Hopf-Kinks: Oscillators in the Sense of de Broglie (U Enz); The Electron and the Neutrino as Solitos in Classical Electromagnetism (Th M Nieuwenhuizen); Philosophical Considerations; Round Table; and other papers. Readership: Postgraduates and researchers in quantum physics."
Download or read book Advances in Quantum Chemical Topology Beyond QTAIM written by Juan I. Rodriguez and published by Elsevier. This book was released on 2022-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. Provides a contemporary review of the extensions and application of QTAIM methods Compiles all extensions of QTAIM in one place for easy reference Includes a chapter with an Introduction to Quantum Chemistry Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
Download or read book Electron Correlation in Molecules ab initio Beyond Gaussian Quantum Chemistry written by and published by Academic Press. This book was released on 2016-01-28 with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers - The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.
Download or read book Advances in Quantum Chemistry Lowdin Volume written by and published by Academic Press. This book was released on 2017-02-12 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids. Celebrates Per-Olov Lowdin, who would have been 100 in 2016 Contains papers by many who use his ideas in theoretical chemistry and physics today
Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2022-11-03 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry, Volume 86 highlights new advances in the field, with this new volume presenting topics covering Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Multi-reference methods for the description of dynamic and nondynamic electron correlation effects in atoms and molecules, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different TD-CI approaches, and much more. Additional sections cover Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, Relativistic Infinite-order two-component methods for heavy elements, Second quantized approach to exchange energy revised – beyond the S^2 approximation, Calculating atomic states without the Born-Oppenheimer approximation, Convergence of the Correlated Optimized Effective Potential Method, and more. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry serials - Updated release includes the latest information on this timely topic
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Download or read book Beyond Weird written by Philip Ball and published by University of Chicago Press. This book was released on 2018-10-18 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Anyone who is not shocked by quantum theory has not understood it.” Since Niels Bohr said this many years ago, quantum mechanics has only been getting more shocking. We now realize that it’s not really telling us that “weird” things happen out of sight, on the tiniest level, in the atomic world: rather, everything is quantum. But if quantum mechanics is correct, what seems obvious and right in our everyday world is built on foundations that don’t seem obvious or right at all—or even possible. An exhilarating tour of the contemporary quantum landscape, Beyond Weird is a book about what quantum physics really means—and what it doesn’t. Science writer Philip Ball offers an up-to-date, accessible account of the quest to come to grips with the most fundamental theory of physical reality, and to explain how its counterintuitive principles underpin the world we experience. Over the past decade it has become clear that quantum physics is less a theory about particles and waves, uncertainty and fuzziness, than a theory about information and knowledge—about what can be known, and how we can know it. Discoveries and experiments over the past few decades have called into question the meanings and limits of space and time, cause and effect, and, ultimately, of knowledge itself. The quantum world Ball shows us isn’t a different world. It is our world, and if anything deserves to be called “weird,” it’s us.
Download or read book Kinetics and Dynamics written by Piotr Paneth and published by Springer Science & Business Media. This book was released on 2010-08-03 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science.
Download or read book An Introduction to Cold and Ultracold Chemistry written by Jesús Pérez Ríos and published by Springer Nature. This book was released on 2020-11-05 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides advanced undergraduate and graduate students with an overview of the fundamentals of cold and ultracold chemistry. Beginning with definitions of what cold and ultracold temperatures mean in chemistry, the book then takes the student through the essentials of scattering theory (classical and quantum mechanical), light-matter interaction, reaction dynamics and Rydberg physics. The author aims to show the reader the richness of the topic while motivating students to understand the fundamentals of these intriguing reactions and underlying connecting relationships. Including material which was previously only found in specialized review articles, this book provides students working in the fields of ultracold gases, chemical physics and physical chemistry with the tools they need to immerse themselves in the realm of cold and ultracold chemistry. This book opens up the exciting chemical laws which govern chemistry at low temperatures to the next generation of researchers.
Download or read book Quantum Chemistry and Computing for the Curious written by Keeper L. Sharkey and published by Packt Publishing Ltd. This book was released on 2022-05-20 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Acquire knowledge of quantum chemistry concepts, the postulates of quantum mechanics, and the foundations of quantum computing, and execute illustrations made with Python code, Qiskit, and open-source quantum chemistry packages Key Features • Be at the forefront of a quest for increased accuracy in chemistry applications and computing • Get familiar with some open source quantum chemistry packages to run your own experiments • Develop awareness of computational chemistry problems by using postulates of quantum mechanics Book Description Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you'll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry What you will learn • Understand mathematical properties of the building blocks of matter • Run through the principles of quantum mechanics with illustrations • Design quantum gate circuit computations • Program in open-source chemistry software packages such as Qiskit® • Execute state-of-the-art-chemistry calculations and simulations • Run companion Jupyter notebooks on the cloud with just a web browser • Explain standard approximations in chemical simulations Who this book is for Professionals interested in chemistry and computer science at the early stages of learning, or interested in a career of quantum computational chemistry and quantum computing, including advanced high school and college students. Helpful to have high school level chemistry, mathematics (algebra), and programming. An introductory level of understanding Python is sufficient to read the code presented to illustrate quantum chemistry and computing
Download or read book Chemical Theory Beyond The Born oppenheimer Paradigm Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions written by Kazuo Takatsuka and published by World Scientific. This book was released on 2014-12-09 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry.In light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei.The applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as “chemistry without the potential energy surfaces” and thereby virtually no theoretical approach has been made yet.Restarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on.
Download or read book Quantum Trajectories written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2016-04-19 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area o
Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
