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Quantum Systems In Chemistry And Physics

Author:
Publisher: Academic Press
ISBN: 9780080582573
Size: 17.60 MB
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The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6-9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications. Key Features * Covers the following topics: * Density matrices and density functional theory * Electron correlation * Relativistic effects * Valence theory * Nuclear motion * Response theory * Condensed matter * Chemical reactions

Advances In The Theory Of Quantum Systems In Chemistry And Physics

Author: Philip E. Hoggan
Publisher: Springer Science & Business Media
ISBN: 9400720769
Size: 77.17 MB
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Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.

Advances In Chemical Physics Volume 93

Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470142057
Size: 56.83 MB
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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 Physics, Iowa State University, Ames, Iowa

New Trends In Quantum Systems In Chemistry And Physics

Author: Jean Maruani
Publisher: Springer Science & Business Media
ISBN: 079236709X
Size: 78.62 MB
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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 of one hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest of the 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 of the 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 not just 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 of Louis XIV, this museum boasts one of the world finest collections of archeological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.

Concepts Methods And Applications Of Quantum Systems In Chemistry And Physics

Author: Yan A. Wang
Publisher: Springer
ISBN: 3319745824
Size: 69.70 MB
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This edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016. This book is primarily aimed at scholars, researchers and graduate students working at universities and scientific laboratories and interested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.

Quantum Systems In Physics Chemistry And Biology

Author: Alia Tadjer
Publisher: Springer
ISBN: 3319502557
Size: 46.45 MB
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This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology. In particular, it discusses atomic and molecular structure, dynamics and spectroscopy as well as applications of quantum theory to biological and condensed matter systems. The volume contains twenty-four selected, peer-reviewed contributions based on the presentations given at the Twentieth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XX), held in Varna, Bulgaria, in September 2015. It is divided into five sections containing the most relevant papers written by leading experts in the fields. This book will appeal to advanced graduate students, researchers, and academics involved in theoretical, quantum or statistical and computational chemical physics and physical chemistry.

Handbook Of Computational Quantum Chemistry

Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Size: 36.30 MB
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This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Quantum Mechanics In Physics And Chemistry With Applications To Biology

Author: RABI MAJUMDAR
Publisher: PHI Learning Pvt. Ltd.
ISBN: 8120348826
Size: 72.61 MB
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This book provides a comprehensive treatment of the principles and applications of quantum mechanics with equal emphasis on concept building and problem solving. The book follows an integrated approach to expose the students to applications of quantum mechanics in both physics and chemistry streams. A chapter is devoted to biological applications as well, to evince the interest of the students pursuing courses in Biotechnology and Bioinformatics. Such unique organization of the book makes it suitable for both Quantum Mechanics and Quantum Chemistry courses, where the common areas like molecular structure and spectroscopy are emphasized. The book, in its second edition, continues to serve as an ideal textbook for the first-year postgraduate students of both physics and chemistry as well as for senior undergraduate students pursuing honours courses in these disciplines. It has been thoroughly revised and enlarged with the introduction of a new chapter on “Quantum Statistics and Planck's Law of Black-Body Radiation”, some important sections in various chapters and more worked-out examples. The book helps students learn difficult concepts of quantum mechanics with simpler mathematics and intuitive language, but without sacrificing rigour. It has informal classroom type approach suitable for self-learning. Key Features • Gives about 200 worked-out examples and chapter-end problems with hints and answers related to different areas of modern science including biology. • Highlights important technological developments based on Quantum Mechanics, such as electron microscope, scanning tunnelling microscope, lasers, Raman spectroscopy and Nuclear Magnetic Resonance (NMR). • Provides adequate number of illustrations. • Includes detailed mathematical derivations separately in Appendices for a more rigorous approach.

Elements Of Quantum Mechanics

Author: Michael D. Fayer
Publisher: Oxford University Press on Demand
ISBN: 9780195141955
Size: 56.40 MB
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This is a textbook in quantum mechanics designed for courses taught in chemistry, physics, chemical engineering, and materials science. The course is commonly taken by advanced undergraduate and first year graduate students. The book is intended to be taught in one semester or in one quarter or extended lectures, and is designed to treat the major topics in some depth. The text is challenging and includes exercises aimed to encourage thought and provide a solid grounding in the fundamentals of many aspects of quantum mechanics. The book is intended to bring readers to the point where they can focus their future efforts on more specialised topics in quantum theory.