Numerical Determination Of The Electronic Structure Of Atoms Diatomic And Polyatomic Molecules
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Numerical Determination Of The Electronic Structure Of Atoms Diatomic And Polyatomic Molecules
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Author : M. Defranceschi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Numerical Determination Of The Electronic Structure Of Atoms Diatomic And Polyatomic Molecules written by M. Defranceschi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Strategies And Applications In Quantum Chemistry
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Author : Y. Ellinger
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Strategies And Applications In Quantum Chemistry written by Y. Ellinger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.
Quantum Systems In Chemistry And Physics
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Author : Alfonso Hernández-Laguna
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Quantum Systems In Chemistry And Physics written by Alfonso Hernández-Laguna and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19–22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands, Norway, Poland, Russia, Slovakia, Spain, Sweden, United Ki- dom, Uruguay and Venezuela attended the workshop, discussing the state of the art, new trends, and future evolution of the methods and applications. The workshop took place at the ‘Los Alixares’ Hotel, where 45 lectures were given by prominent members of the scientific community; in addition, 49 posters were presented in two very animated sessions. The success of this workshop is due, without doubt, to the excellent tradition initiated at the previous workshops, organised by Prof. R. McWeeny in San Miniato, Pisa (Italy), 1996, and by Prof. S. Wilson in Oxford (United Kingdom), 1997. These workshops create occasions for meetings and disc- sions on the current state of the art, emerging methods and applications and new trends in this area of science. The three meetings were sponsored and partially supported by the European Union (EU) in the frame of the Cooperation in Science and Technology (COST) chemistry actions.
Artificial Intelligence Expert Systems Symbolic Computing
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Author : E.N. Houstis
language : en
Publisher: Elsevier
Release Date : 1992-11-05
Artificial Intelligence Expert Systems Symbolic Computing written by E.N. Houstis and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992-11-05 with Computers categories.
This volume contains papers in the areas of artificial intelligence, expert systems, symbolic computing and applications to scientific computing. Together, they provide an excellent overview of the dynamic state of these closely related fields. They reveal a future where scientific computation will increasingly involve symbolic and artificial intelligence tools as these software systems become more sophisticated; also a future where systems of computational science and engineering will be problem solving environments created with components from numerical analysis, computational geometry, symbolic computing and artificial intelligence.
Dimensional Scaling In Chemical Physics
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Author : D.R. Herschbach
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Dimensional Scaling In Chemical Physics written by D.R. Herschbach and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Recent Developments And Applications Of Modern Density Functional Theory
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Author : Jorge M. Seminario
language : en
Publisher: Elsevier
Release Date : 1996-11-18
Recent Developments And Applications Of Modern Density Functional Theory written by Jorge M. Seminario and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-18 with Science categories.
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Explicitly Correlated Wave Functions In Chemistry And Physics
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Author : J. Rychlewski
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-14
Explicitly Correlated Wave Functions In Chemistry And Physics written by J. Rychlewski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-14 with Science categories.
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.
Monte Carlo Methods In Chemical Physics
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Author : David M. Ferguson
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Monte Carlo Methods In Chemical Physics written by David M. Ferguson and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.
In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman
Many Body Theory Of Atomic Structure And Photoionization
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Author : Tu-nan Chang
language : en
Publisher: World Scientific
Release Date : 1993-10-31
Many Body Theory Of Atomic Structure And Photoionization written by Tu-nan Chang and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-10-31 with Science categories.
Detailed discussions on many of the recent advances in the many-body theory of atomic structure are presented by the leading experts around the world on their respective specialized approaches. Emphasis is given to the photoionization dominated by the resonance structures, which reveals the effect of the multi-electron interaction in atomic transitions involving highly correlated atomic systems. Recent experimental developments, stimulated by the more advanced applications of intense lasers and short wavelength synchrotron radiation, are also reviewed. This book brings together a comprehensive theoretical and experimental survey of the current understanding of the basic physical processes involved in atomic processes.
Problem Solving In Computational Molecular Science
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Author : Stephen Wilson
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Problem Solving In Computational Molecular Science written by Stephen Wilson and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.