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Applications Of Variational Perturbation Theory In Relativistic Molecular Quantum Mechanics
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Book Synopsis Applications of variational perturbation theory in relativistic molecular quantum mechanics by : Adel Almoukhalalati
Download or read book Applications of variational perturbation theory in relativistic molecular quantum mechanics written by Adel Almoukhalalati and published by . This book was released on 2016 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt: Le père même de la mécanique quantique relativiste P. A. M. Dirac a prédit que la version plus réaliste de la mécanique quant ique qu'il a misen place n'offrirait pas beaucoup plus par rapport à la formulation non relativiste de la mécanique quantique lorsqu'il est appliqué à des systèmes atomiques et moléculaires ordinaires. Lorsque la théorie quantique relativiste avait environ 40 années, les gens avaient commencé à recogenize à quel point les effets relativistes peuvent être même pour l'étude des systèmes atomiques et moléculaires. Les effets relativistes se manifestent par la contraction dess atomiques et orbitales p, l'expansion des orbitales d et 1 atomiques, et le couplage spin-orbite. Un exemple classique de l'importance des effets relativistes est la structure de bande d'or métallique pour lequel les calculs non-relativistes vont conduire à une surestimation de l'écart 5d - 6p et prédire une bande d'absorption UV qui est compatible avec un métal qui ressemble à l'argent. La thèse porte sur les calculs atomiques et moléculaires dans le cadre relativiste à 4-composantes. En particulier, l'utilisation de la théorie des perturbations variationnelle dans un cadre relativiste. La théorie des perturbations dans la mécanique quantique, est basée sur le partitionnement du Hamiltonien il en l'Hamiltonien Ho a l'ordre zéro et \Î qui forme la perturbation par le biais d'un paramètre lambda. Dans la théorie des perturbations à N-corps {Rayleigh-Schrodinger), nous disposons d 'une solution exacte de l'Hamiltonien Ho. Alors que dans la théorie des perturbations variationnelle, nous supposons d'avoir une énergie optimisée pour toute valeur du paramètre À. La thèse contient deux projets principaux. Le premier projet concerne la discription de la corrélation électronique dans le cadre relativiste. Dans ce projet, nous nous sommes concentrés sur l'approche perturbative pour dériver des formules necessiry relativiste de l'énergie dans les atomes à deux électrons. L'énergie de corrélation est la différence entre la valeur propre exacte de l'hamiltonien et sa valeur d'attente dans l'approximationHartree-Fock. La valeur propre exacte ne sont pas disponibles, mais dans le domaine non-relativiste la meilleure solution est un Cl complet pour une base donnée. Notre objectif principal, dans ce projet, est de montrer que la meilleure solution de l'équation d'onde pour l' Hamiltonien DiracCoulomb, n'est pas un Cl complète, comme dans le cas non-relativis te, mais un MCSCF q ui utilise un développement Cl en orbitales énergiepositive seulement, mais qui permet la rotation entre les o rbitales d 'énerg ie positive et négative afin d 'optimiser l'opérateur de project ion.Le second projet concerne une étude sur les effets du volume nucléaire dans les spectres de vibration des molécules d iatomiques. Au début desannées 80, le groupe du professeur Eberhardt T iemann à Hanovre a util isé la spectroscopie de rotation avec une haute résolution pour étudier unesérie de molécules diatomiques contenant des atomes lo urds comme le plomb, afin d'établir des constantes spectroscopiques (Re longueur de laliaison, la fréquence vibratoire w. etc.) avec une grande précision. Une molécule AB a plusieurs isotopomères selon les isotopes des atomes A etB, et il était bien connu à cette époque que le spectre de chaque isotopomère est légèrement différente en raison des d ifférences de masse entrechaque isotope de l'atomes A et B . Prof. Tiemann et ses collaborateurs découvert que nous devons également ten ir compte de la différence devolume nucléa ire de chaque isotope. Nous fournissons un contrôle indépendant sur les études expérimentales et t héoriques précédentes d'effetsde volume nucléaires en spectroscopie de rotation, notamment re-calcul de la t héorie et des calculs antérieurs de référence par l'état relativiste4-composantes de l'art corrélée calculs.
Book Synopsis Relativistic Quantum Mechanics by : Hartmut Pilkuhn
Download or read book Relativistic Quantum Mechanics written by Hartmut Pilkuhn and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, quantum mechanics is developed from the outset on a relativistic basis, using the superposition principle, Lorentz invariance and gauge invariance. Nonrelativistic quantum mechanics appears as a special case, and classical relativistic mechanics as another one. These special cases are important for giving plausible names to operators, for example "orbital angular momentum", "spin" or "magnetic moment". A subject which is treated for the first time in this book is the theory of binaries in terms of differential equations which have the mathematical structure of the corresponding one-body equations (Klein--Gordon for two spin- less particles, Dirac for two spinor particles).
Book Synopsis Introduction to Relativistic Quantum Chemistry by : Kenneth G. Dyall
Download or read book Introduction to Relativistic Quantum Chemistry written by Kenneth G. Dyall and published by Oxford University Press. This book was released on 2007-04-19 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
Book Synopsis Recent Advances In Relativistic Molecular Theory by : Kimihiko Hirao
Download or read book Recent Advances In Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004-01-20 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.
Book Synopsis Frontiers in Quantum Systems in Chemistry and Physics by : P.J. Grout
Download or read book Frontiers in Quantum Systems in Chemistry and Physics written by P.J. Grout and published by Springer Science & Business Media. This book was released on 2008-09-12 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the University of London,and situated just a stone’s throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common ?eld of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understandingof the structure,propertiesanddynamicsof atoms, moleculesandthe solid state, in terms of their component particles: electrons and nuclei. The study of ‘Quantum Systems in Chemistry and Physics’ therefore underpins many of the emerging?elds in twenty-?rstcenturyscience andtechnology:nanostructure,smart materials, drug design – to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration.
Book Synopsis Explicitly Correlated Wave Functions in Chemistry and Physics by : J. Rychlewski
Download or read book Explicitly Correlated Wave Functions in Chemistry and Physics written by J. Rychlewski and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.
Book Synopsis Methods in Computational Molecular Physics by : Stephen Wilson
Download or read book Methods in Computational Molecular Physics written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysis and interstellar chernistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages, which are often not in the public domain and which may have a somewhat lirnited range of applicability dicta ted by the particular interests and prejudices of the program author.
Book Synopsis Two Applications of Perturbation Theory in Molecular Quantum Mechanics by : Tai Yup Chang
Download or read book Two Applications of Perturbation Theory in Molecular Quantum Mechanics written by Tai Yup Chang and published by . This book was released on 1967 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Effects of Relativity in Atoms, Molecules, and the Solid State by : Stephen Wilson
Download or read book The Effects of Relativity in Atoms, Molecules, and the Solid State written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 1991 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume records the proceedings of a meeting on title] held under the auspices of three of the UK] Science and Engineering Research Council's Collaborative Computational Projects: Project 1 Electron correlation in molecules, Project 2 Continuum states of atoms and molecules, and Project 9 Th
Book Synopsis Relativistic Quantum Mechanics by : Walter Greiner
Download or read book Relativistic Quantum Mechanics written by Walter Greiner and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic Quantum Mechanics - Wave Equations concentrates mainly on the wave equations for spin-0 and spin-1/2 particles. Chapter 1 deals with the Klein-Gordon equation and its properties and applications. The chapters that follow introduce the Dirac equation, investigate its covariance properties and present various approaches to obtaining solutions. Numerous applications are discussed in detail, including the two-center Dirac equation, hole theory, CPT symmetry, Klein's paradox, and relativistic symmetry principles. Chapter 15 presents the relativistic wave equations for higher spin (Proca, Rarita-Schwinger, and Bargmann-Wigner). The extensive presentation of the mathematical tools and the 62 worked examples and problems make this a unique text for an advanced quantum mechanics course.
Book Synopsis Variational Principles in Dynamics and Quantum Theory by : Wolfgang Yourgrau
Download or read book Variational Principles in Dynamics and Quantum Theory written by Wolfgang Yourgrau and published by Courier Corporation. This book was released on 2012-04-26 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: DIVHistorical, theoretical survey with many insights, much hard-to-find material. Hamilton’s principle, Hamilton-Jacobi equation, etc. /div
Book Synopsis Relativistic Quantum Mechanics of Leptons and Fields by : W.T. Grandy
Download or read book Relativistic Quantum Mechanics of Leptons and Fields written by W.T. Grandy and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: The material contained in this work concerns relativistic quantum mechanics, and as such pertains to classical fields. On the one hand it is meant to serve as a text on the subject, a desire stemming from the author's fruitless searches for an adequate, up-to-date reference when lecturing on these topics. At times the supplementary material was found to exceed by far that in the assigned text. On the other hand, there is some flavor of a monograph to what follows, most particularly in the later chapters, for a major goal is to demonstrate just how far we can advance our understanding of the behavior of stable particles and their interactions without introducing quantized fields. Those wishing to describe the world in this way may view the result as a point of departure, despite the fact that their wish remains unfulfilled. Confirmed quantum-field theorists, however, will doubtless view it as a summary of just why they feel compelled to quantize the fields. Approximately half the book is devoted to the single-particle Dirac equation and its solutions. A great deal of detail is provided in this respect, and the discus sion is reasonably comprehensive. The Dirac equation is extraordinarily important in its own right, particularly as a basis for quantum electrodynamics (QED), and is thus worthy of extensive study.
Book Synopsis Relativistic Many-Body Theory by : Ingvar Lindgren
Download or read book Relativistic Many-Body Theory written by Ingvar Lindgren and published by Springer. This book was released on 2016-04-28 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This revised second edition of the author’s classic text offers readers a comprehensively updated review of relativistic atomic many-body theory, covering the many developments in the field since the publication of the original title. In particular, a new final section extends the scope to cover the evaluation of QED effects for dynamical processes. The treatment of the book is based upon quantum-field theory, and demonstrates that when the procedure is carried to all orders of perturbation theory, two-particle systems are fully compatible with the relativistically covariant Bethe-Salpeter equation. This procedure can be applied to arbitrary open-shell systems, in analogy with the standard many-body theory, and it is also applicable to systems with more than two particles. Presently existing theoretical procedures for treating atomic systems are, in several cases, insufficient to explain the accurate experimental data recently obtained, particularly for highly charged ions. The main text is divided into three parts. In Part I, the standard time-independent and time-dependent perturbation procedures are reviewed. This includes a new section at the end of chapter 2 concerning the so-called ”Fock-space procedure” or ”Coulomb-only procedure” for relativistic-QED calculations . This is a procedure on an intermediate level, frequently used in recent time by chemists on molecular systems, where a full QED treatment is out of question. Part II describes three methods for QED calculations, a) the standard S-matrix formulation, b) the Two-times Green’s-function method, developed by the St Petersburg Atomic Theory group, and c) the Covariant-evolution operator (CEO) method, recently developed by the Gothenburg Atomic Theory group. In Part III, the CEO method is combined with electron correlation to arbitrary order to a unified MBPT-QED procedure. The new Part IV includes two new chapters dealing with dynamical properties and how QED effects can be evaluated for such processes. This part is much needed as there has been an increasing interest in the study of QED effects for such processes. All methods treated in the book are illustrated with numerical examples, making it a text suitable for advanced students new to the field and a useful reference for established researchers.
Book Synopsis Variational Principles and Methods in Theoretical Physics and Chemistry by : Robert K. Nesbet
Download or read book Variational Principles and Methods in Theoretical Physics and Chemistry written by Robert K. Nesbet and published by Cambridge University Press. This book was released on 2002-11-14 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book brings together the essential ideas and methods behind applications of variational theory in theoretical physics and chemistry. The emphasis is on understanding physical and computational applications of variational methodology rather than on rigorous mathematical formalism. The text begins with an historical survey of familiar variational principles in classical mechanics and optimization theory, then proceeds to develop the variational principles and formalism behind current computational methodology for bound and continuum quantum states of interacting electrons in atoms, molecules, and condensed matter. It covers multiple-scattering theory, including a detailed presentation of contemporary methodology for electron-impact rotational and vibrational excitation of molecules. The book ends with an introduction to the variational theory of relativistic fields. Ideal for graduate students and researchers in any field that uses variational methodology, this book is particularly suitable as a backup reference for lecture courses in mathematical methods in physics and theoretical chemistry.
Download or read book Quantum Theory written by D. R. Bates and published by Academic Press. This book was released on 2013-10-22 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Theory, III: Radiation and High Energy Physics focuses on the fundamentals and applications of quantum theory. The selection first offers information on relativistic wave equations and noncovariant quantum theory of radiation, including the Dirac equation, Klein-Gordon equation, semiclassical theory, quantum theory of the radiation field, and general electromagnetic fields. The text then takes a look at the covariant theory of radiation, as well as the relativistic quantum field theory, free electromagnetic field, electron and electromagnetic fields in interaction, and solution of the interacting field problem. The publication examines meson theory and nuclear forces and nuclear structure. Discussions focus on properties of the noninteracting system; characteristics of the two-body interaction; variational calculation of first-order energy; relativistic calculations in meson physics; and meson nucleon interactions. Hidden variables in the quantum theory and nuclear structure are also discussed. The selection is a valuable source of data for readers interested in quantum theory.
Book Synopsis Elementary Molecular Quantum Mechanics by : Valerio Magnasco
Download or read book Elementary Molecular Quantum Mechanics written by Valerio Magnasco and published by Elsevier. This book was released on 2013-08-07 with total page 953 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second edition of Elementary Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations.This book aims to bridge the gap between the classic Coulson's Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny's Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. - Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics - Simplifies all mathematical formulae for the reader - Provides educational training in basic methodology
Book Synopsis New Trends in Quantum Systems in Chemistry and Physics by : Jean Maruani
Download or read book New Trends in Quantum Systems in Chemistry and Physics written by Jean Maruani and published by Springer Science & Business Media. This book was released on 2003-06-30 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.
