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Multiconfigurational Quantum Chemistry
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Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos
Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-08 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Book Synopsis Lecture Notes in Quantum Chemistry by : Björn O. Roos
Download or read book Lecture Notes in Quantum Chemistry written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method
Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra
Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Book Synopsis Principles and Applications of Quantum Chemistry by : V.P. Gupta
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
Book Synopsis Second Quantization-Based Methods in Quantum Chemistry by : Poul Joergensen
Download or read book Second Quantization-Based Methods in Quantum Chemistry written by Poul Joergensen and published by Elsevier. This book was released on 2012-12-02 with total page 185 pages. Available in PDF, EPUB and Kindle. Book excerpt: Second Quantization-Based Methods in Quantum Chemistry presents several modern quantum chemical tools that are being applied to electronic states of atoms and molecules. Organized into six chapters, the book emphasizes the quantum chemical methods whose developments and implementations have been presented in the language of second quantization. The opening chapter of the book examines the representation of the electronic Hamiltonian, other quantum-mechanical operators, and state vectors in the second-quantization language. This chapter also describes the unitary transformations among orthonormal orbitals in an especially convenient manner. In subsequent chapters, various tools of second quantization are used to describe many approximation techniques, such as Hartree-Fock, perturbation theory, configuration interaction, multiconfigurational Hartree-Fock, cluster methods, and Green’s function. This book is an invaluable source for researchers in quantum chemistry and for graduate-level students who have already taken introductory courses that cover the fundamentals of quantum mechanics through the Hartree-Fock method as applied to atoms and molecules.
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 2013-07-23 with total page 259 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 volume focuses on the theory of heavy ion physics in medicine. 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 Focuses on the theory of heavy ion physics in medicine
Book Synopsis Multi-configurational Quantum Chemistry on Quantum Computers by : Kenji Sugisaki
Download or read book Multi-configurational Quantum Chemistry on Quantum Computers written by Kenji Sugisaki and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum computing holds a prominent position in the current central science and technology. Among the diverse topics in the field of quantum computing, quantum chemical calculations of atoms and molecules have been intensively studied as the near-future applications of quantum computers. An approach to execute full-CI calculations on quantum computers by using quantum phase estimation algorithm was reported in 2005, and a quantum-classical hybrid computation model known as a variational quantum eigensolver was proposed in 2014. Most of theoretical methods for quantum chemical calculations on quantum computers reported so far assume that the approximate wave function having sufficiently large overlap with the full-CI wave function can be easily prepared. They sometimes assume that the Hartree-Fock wave function is a good approximation of the electronic ground state. However, when molecules have open shell low-spin characters like antiferromagnetically coupled multi-nuclear transition metal complexes and molecules undergoing covalent bond dissociations, the full-CI wave function possesses multi-configurational characters to satisfy the symmetry requirement of the spin operator S2, and the overlap between Hartree-Fock and full-CI wave functions becomes small. Development of theoretical methods to prepare good initial guess wave functions for open shell low-spin electronic structures on quantum computers without performing time-consuming computations is an important issue in quantum chemical calculations on quantum computers. Here we propose a method to construct multi-configurational wave functions having large overlap with the full-CI wave function on quantum computers, without performing any post-Hartree-Fock calculations [1]. The approach uses diradical characters obtainable from the occupation number of natural orbitals at the spin-projected UHF level as the measure of open shell characters. Quantum circuits for the preparation of the multi-configurational wave functions and some applications for electronic structure calculations will be given.
Book Synopsis Quantum Chemistry by : Tamás Veszprémi
Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Book Synopsis Computational Quantum Chemistry by : Joseph J W McDouall
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Book Synopsis Radiation Induced Molecular Phenomena in Nucleic Acids by : Manoj Shukla
Download or read book Radiation Induced Molecular Phenomena in Nucleic Acids written by Manoj Shukla and published by Springer Science & Business Media. This book was released on 2008-05-08 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.
Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2005-12-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.
Book Synopsis New Methods in Computational Quantum Mechanics by : Ilya Prigogine
Download or read book New Methods in Computational Quantum Mechanics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 812 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi
Book Synopsis Quantum Chemistry by : Robert L. Flurry
Download or read book Quantum Chemistry written by Robert L. Flurry and published by Prentice Hall. This book was released on 1983 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt:
