elementary molecular quantum mechanics mathematical methods and applications

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Elementary Molecular Quantum Mechanics

Author : Valerio Magnasco
ISBN : 9780444626660
Genre : Science
File Size : 72. 41 MB
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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

Elementary Methods Of Molecular Quantum Mechanics

Author : Valerio Magnasco
ISBN : 008046680X
Genre : Science
File Size : 71. 81 MB
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Elementary Methods of 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

Multiscale Modeling In Nanophotonics

Author : Alexander Bagaturyants
ISBN : 9781351614061
Genre : Science
File Size : 70. 73 MB
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The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov’s main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.

Non Covalent Interactions In Quantum Chemistry And Physics

Author : Alberto Otero de la Roza
ISBN : 9780128098363
Genre : Science
File Size : 67. 55 MB
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Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

Quantum Mechanics

Author : Louis Marchildon
ISBN : 9783662047507
Genre : Science
File Size : 90. 2 MB
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This fresh and original text on quantum mechanics focuses on: the development of numerical methods for obtaining specific results; the presentation of group theory and the systematic use of operators; the introduction of the functional integral and its applications in approximation; the discussion of distant correlations and experimental measurements. Numerous exercises with hints and solutions, examples and applications, and a guide to key references help the student to work with the text.

Lehrbuch Der Mathematischen Physik

Author : Walter Thirring
ISBN : 9783709166468
Genre : Science
File Size : 68. 22 MB
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In der Quantentheorie werden Observable durch Operatoren im Hilbert-Raum dargestellt. Der dafür geeignete mathematische Rahmen sind die Cx - Algebren, welche Matrizen und komplexe Funktionen verallgemeinern. Allerdings benötigt man in der Physik auch unbeschränkte Operatoren, deren Problematik eigens untersucht werden muß. Dementsprechend werden zunächst mathematische Fragen studiert und dann die Methoden auf atomare Systeme angewandt. Obgleich man außer dem Wasserstoffatom kaum explizit lösbare Probleme findet, lassen sich nicht nur allgemeine qualitative Fragen, etwa bezüglich des Energiespektrums und Streuverhaltens, beantworten, sondern auch quantitativ kann man auch für kompliziertere Systeme für meßbare Größen Schranken teils befriedigender Genauigkeit finden. Inhaltsverzeichnis: Einleitung: Die Struktur der Quantentheorie; Größenordnungen atomarer Systeme.- Die mathematische Formulierung der Quantenmechanik: Lineare Räume; Algebren; Darstellungen im Hilbertraum; Einparametrige Gruppen; Unbeschränkte Operatoren und quadratische Formen.- Quantendynamik: Das Weyl-System; Der Drehimpuls; Die Zeitentwicklung; Der Limes t ; Störungstheorie; Stationäre Streutheorie.- Atomare Systeme: Das Wasserstoffatom; Das H-Atom in äußeren Feldern; Heliumartige Atome; Streuung am einfachen Atom; Komplexe Atome; Kernbewegung und einfache Moleküle.

Methods Of Molecular Quantum Mechanics

Author : Valerio Magnasco
ISBN : 9780470684429
Genre : Science
File Size : 69. 73 MB
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This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

Elementare Wellenmechanik

Author : Walter Heitler
ISBN : 9783663023906
Genre : Juvenile Nonfiction
File Size : 22. 60 MB
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Proceedings Of The Second International Workshop On Contemporary Problems In Mathematical Physics

Author : Jan Govaerts
ISBN : 9810249357
Genre : Science
File Size : 44. 83 MB
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The following topics are discussed in this volume: recent developments in operator theory, coherent states and wavelet analysis, geometric and topological methods in theoretical physics and quantum field theory, and applications of these methods of mathematical physics to problems in atomic and molecular physics as well as the world of the elementary particles and their fundamental interactions. Two extensive sets of lecture notes on quantization techniques in general, and quantum gauge theories and strings as an avenue towards quantum geometry, are also included. The volume should be of interest to anyone working in a field using the mathematical methods associated with any of these topics.

Mathematical Methods In Classical And Quantum Physics

Author : Tulsi Dass
ISBN : 8173710899
Genre : Mathematical physics
File Size : 22. 11 MB
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This book is intended to provide an adequate background for various theortical physics courses, especially those in classical mechanics, electrodynamics, quatum mechanics and statistical physics. Each topic is dealt with in a generally self-contained manner and the text is interspersed with a number of solved examples ad a large number of exercise problems.

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