Download or read book Numerical Determination of the Electronic Structure of Atoms Diatomic and Polyatomic Molecules written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.
Download or read book NATO Advanced Research Workshop Numerical Determination of the Electronic Structure of Atoms Diatomic and Polyatomic Molecules written by Advanced Research Workshop on Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules and published by . This book was released on 1988 with total page 76 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Problem Solving in Computational Molecular Science written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them. This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.
Download or read book Physics Briefs written by and published by . This book was released on 1994 with total page 934 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Advances in Atomic Molecular and Optical Physics written by and published by Elsevier. This book was released on 1994-07-26 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest volume in the highly acclaimed series addresses atomic collisions, assessing the status of the current knowledge, identifying deficiencies, and exploring ways to improve the quality of cross-section data.Eleven articles, written by foremost experts, focus on cross-section determination by experiment or theory, on needs in selected applications, and on efforts toward the compilation and dissemination of data. This is the first volume edited under the additional direction of Herbert Walther. Presents absolute cross sections for atomic collisions Uses benchmark measurements and benchmark calculations Discusses needs for cross-section data in applications Contains a guide to data resources, bibliographies, and compendia
Download or read book Modern Density Functional Theory A Tool For Chemistry written by P. Politzer and published by Elsevier. This book was released on 1995-01-27 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
Download or read book Recent Progress in Many Body Theories written by T.L. Ainsworth and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume contains the texts of the invited talks delivered at the Sev enth International Conference on Recent Progress in Many-Body Theories held at the University of Minnesota during the period August 26-31, 1991. The proceedings of the Fourth Conference (Oulu, Finland, 1987) and Fifth Conference (Arad, Israel, 1989) have been published by Plenum as the first two volumes of this series. Papers from the First Conference (Trieste, 1978) comprise Nuclear Physics volume A328, Nos. 1, 2. The Second Conference (Oaxtepec, Mexico, 1989) was published by Springer-Verlag as volume 142 of "Lecture Notes in Physics," entitled "Recent Progress in Many Body Theories." Volume 198 of the same series contains the papers from the Third Conference (Altenberg, Germany, 1983). These volumes are intended to cover a broad spectrum of current research topics in physics that benefit from the application of many-body theories for their elucidation. At the same time there is a focus on the development and refinement of many-body methods. One of the major aims of the conference series has been to foster the ex change of ideas among physicists working in such diverse areas as nucleon-nucleon in teractions, nuclear physics, astronomy, atomic and molecular physics, quantum chem istry, quantum fluids, and condensed matter physics. The present volume contains contributions from all of these areas.
Download or read book Methods in Computational Chemistry written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thisvolume isdevotedtomethodsfor thestudyoftheeffectsofrelativity on theelectronicstructure ofatomsand molecules. The accurate descrip tionofrelativisticeffectsinheavyatomshaslongbeenrecognizedasoneof the central problems ofatomic physics. Contemporary relativistic atomic structure calculations can be performed almost routinely. Recent years have seen agrowinginterestin thestudyoftheeffects ofrelativityon the structureofmolecules. Even for molecularsystemscontainingatoms from thesecondrowoftheperiodictable theenergyassociatedwith relativistic effects is often larger than that arising from electron correlation. For moleculescontainingheavieratoms relativistic effects become increasingly important, andforsystemscontainingveryheavyatomsrelativityisknown todominatemanychemicalproperties. In this volum, one of the pioneers of relativistic atomic structure calculations, Ian P. Grant, providesadetailedsurveyofthecomputational techniquesemployedincontemporarystudiesoftheeffectsofrelativityon atomicstructure. Thisisanareaofresearchinwhichcalculationscanoften lead to a particularly impressive degreeofagreement between theoryand experiment. Furthermore, theseatomicstudies haveprovided manyofthe foundations of a fully relativistic quantum chemistry. However, the spherical symmetry ofatoms allows significantsimplificationsto bemade in their quantum mechanical treatment, simplifications which are not possibleinstudiesofmolecules. Inparticular, as is wellknown from non relativistictheoriesofmolecularelectronicstructure, itisalmostobligatory to invoke the algebraic approximation in molecular work and use finite basis set expansions. The problem of describing relativistic effects in molecules is addressed in Chapter2 by Stephen Wilson. This chapter is devotedtoab initiorelativisticmolecularstructurecalculationsinwhichall electrons are explicitly considered. The problem of induding relativistic effects in molecular studies is also addressed in Chapters3 and 4. In Chapter 3, Odd Gropen describes the use of relativistic effective core ix x Preface potentials in calculations on molecular systems involving heavy atoms. This approach can lead to more tractable algorithms than the methods described in Chapter2 and thus significantly extends the range of applications. The use of semiempirical methods has yielded a wealth of informationabouttheinfluenceofrelativityonthechemistryoftheheavier elements. Thisimportantarea is reviewed inChapter4 by Pekka Pyykk6. Finally, inChapter5, Harry M."
Download or read book Relativistic Theory of Atoms and Molecules II written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.
Download or read book Computational Chemistry written by Philippe G. Ciarlet and published by Gulf Professional Publishing. This book was released on 1990 with total page 928 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.
Download or read book Density Functional Theory of Molecules Clusters and Solids written by D.E. Ellis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Download or read book Acta Numerica 2005 Volume 14 written by Arieh Iserles and published by Cambridge University Press. This book was released on 2005-06-30 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: A high-impact factor, prestigious annual publication containing invited surveys by subject leaders: essential reading for all practitioners and researchers.
Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Download or read book Computational Physics Proceedings Of The Cp90 International Conference written by Armin G Tenner and published by #N/A. This book was released on 1991-04-30 with total page 575 pages. Available in PDF, EPUB and Kindle. Book excerpt: The invited talks include applications from the fields of solid state physics, plasma physics, hydrodynamics, high-energy physics, thermodymanics, atomic and molecular physics, chemistry, statistical physics, earth sciences, neural networks, meteorology, astrophysics, and presentations on cellular automata and quantum Monte Carlo methods. The emphasis is on methods of software development and engineering, graphic tools, and storage of physical data.
Download or read book Advances in Density Functional Theory written by and published by Academic Press. This book was released on 1998-10-27 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.
Download or read book Dimensional Scaling in Chemical Physics written by D.R. Herschbach and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dimensional scaling offers a new approach to quantum dynamical correlations. This is the first book dealing with dimensional scaling methods in the quantum theory of atoms and molecules. Appropriately, it is a multiauthor production, derived chiefly from papers presented at a workshop held in June 1991 at the Ørsted Institute in Copenhagen. Although focused on dimensional scaling, the volume includes contributions on other unorthodox methods for treating nonseparable dynamical problems and electronic correlation. In shaping the book, the editors serve three needs: an introductory tutorial for this still fledgling field; a guide to the literature; and an inventory of current research results and prospects. Part I treats basic aspects of dimensional scaling. Addressed to readers entirely unfamiliar with the subject, it provides both a qualitative overview, and a tour of elementary quantum mechanics. Part II surveys the research frontier. The eight chapters exemplify current techniques and outline results. Part III presents other methods, including nonseparable dynamics, and electron correlation in pseudomolecular excited states of atoms. Although procrustean conformity was not imposed, unifying and complementary themes are emphasized throughout the book.
