State Of The Art Of Molecular Electronic Structure Computations Correlation Methods Basis Sets And More

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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

Author :
Publisher : Academic Press
ISBN 13 : 0128161752
Total Pages : 360 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More by :

Download or read book State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More written by and published by Academic Press. This book was released on 2019-09-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology Features detailed reviews written by leading international researchers

Molecular Electronic-Structure Theory

Author : Trygve Helgaker
Publisher : John Wiley & Sons
ISBN 13 : 1119019559
Total Pages : 949 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker

Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Electron Correlation Methodology

Author : Angela K. Wilson
Publisher :
ISBN 13 :
Total Pages : 236 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Electron Correlation Methodology by : Angela K. Wilson

Download or read book Electron Correlation Methodology written by Angela K. Wilson and published by . This book was released on 2007 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling is becoming a significant component in the design and analysis of chemical systems in areas such as catalysis, nanomaterials, and biological systems. With rapidly advancing technology, there is an increasing need to model molecules that are quite large and complex, and to model such systems with reasonable accuracy. However, computational methods are generally more numerous and reliable for lighter, smaller molecules since calculations on smaller molecules are less computationally demanding than for larger molecules, and can take advantage of high accuracy, but prohibitively expensive, computational approaches. Two widely used approaches for chemical modeling are ab initio correlated methods and density functional theory. Though there is great interest in using these methods for high accuracy calculations on increasingly larger and more complex chemical systems, each approach currently has limitations. Ab initio methods suffer from a high "N-scaling" problem, where the N-scaling represents the computational cost (memory, disk space, and time requirements of the calculations), thus making high accuracy calculations. Density functional methods have a much lower N-scaling, and thus calculations can be done on much larger molecules. Unfortunately, density functional calculations are generally not as reliable as ab initio approaches, and sometimes, at best can only provide a qualitative description of properties of interest. This volume brings together researchers from throughout the world to assess recent progress in the field of electronic structure methodology, focusing upon ab initio and density functional developments, and to discuss future direction. This publication will impact a number of fields including computational chemistry, organic chemistry, and inorganic chemistry. It will help to provide a closer commonality of ab initio and density functional approaches, as it brings together many of the top senior and junior scientists in both fields to address a common problem: high accuracy modeling of larger chemical systems.

Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

Author : C.E. Dykstra
Publisher : Springer Science & Business Media
ISBN 13 : 940096451X
Total Pages : 241 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Advanced Theories and Computational Approaches to the Electronic Structure of Molecules by : C.E. Dykstra

Download or read book Advanced Theories and Computational Approaches to the Electronic Structure of Molecules written by C.E. Dykstra and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.

The Effects of Relativity in Atoms, Molecules, and the Solid State

Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461537029
Total Pages : 341 pages
Book Rating : 4.4/5 (615 download)

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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 2012-12-06 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.

Diatomic Molecules

Author : Robert Mulliken
Publisher : Elsevier
ISBN 13 : 0323160077
Total Pages : 214 pages
Book Rating : 4.3/5 (231 download)

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Book Synopsis Diatomic Molecules by : Robert Mulliken

Download or read book Diatomic Molecules written by Robert Mulliken and published by Elsevier. This book was released on 2012-12-02 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules. This six-chapter text also discusses the related concepts of ab initio calculation methods. This book considers first the primary methods used in the computation of molecular wave functions and of related properties. This topic is followed by discussions on the linear combination of atomic orbital and linear combination of mixed atomic orbital approximations and basis sets; electronic population analysis; spectroscopic transition probabilities; and the nature of chemical bonding. The remaining chapters examine the features of various theories that become prominent when two or more electrons are present, or are important in hydrides or homopolar and heteropolar molecules. This text will be of great value to organic and inorganic chemists and physicists.

Computational Inorganic and Bioinorganic Chemistry

Author : Edward I. Solomon
Publisher : John Wiley & Sons
ISBN 13 : 111861724X
Total Pages : 980 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Computational Inorganic and Bioinorganic Chemistry by : Edward I. Solomon

Download or read book Computational Inorganic and Bioinorganic Chemistry written by Edward I. Solomon and published by John Wiley & Sons. This book was released on 2013-02-19 with total page 980 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment. When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. This volume is also available as part of Encyclopedia of Inorganic Chemistry, 5 Volume Set. This set combines all volumes published as EIC Books from 2007 to 2010, representing areas of key developments in the field of inorganic chemistry published in the Encyclopedia of Inorganic Chemistry. Find out more.

Organogermanium Compounds

Author : Vladimir Ya. Lee
Publisher : John Wiley & Sons
ISBN 13 : 1119613523
Total Pages : 1531 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Organogermanium Compounds by : Vladimir Ya. Lee

Download or read book Organogermanium Compounds written by Vladimir Ya. Lee and published by John Wiley & Sons. This book was released on 2023-03-16 with total page 1531 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organogermanium Compounds Understand the chemistry of organogermanium compounds with this thorough and cutting-edge reference Discovered comparatively late in the history of chemistry, germanium has become one of the most technology-critical elements in modern industry. Germanium and its inorganic and organic derivatives found widespread applications in fiber- and infrared-optics, electronics, polymerization catalysis, solar electric technology, nanotechnology, chemotherapy, and more. Organogermanium compounds containing carbon to germanium chemical bonds, have applications in microelectronics, medicinal and health industries, and beyond. Organogermanium Compounds: Theory, Experiment, and Applications, 2 Volume Set provides a comprehensive review of this class of compounds in two thorough volumes. It covers all modern aspects of these critically important compounds, including theoretical, synthetic, physico-chemical, and applied research. Reflecting the latest breakthroughs in this rapidly growing field, this book promises to serve as the high-level reference for those readers who are interested in organogermanium chemistry. Organogermanium Compounds readers will also find: 19 chapters produced by leading global experts Descriptions of pivotal historical achievements in organogermanium research Coverage of the latest computational, synthetic, and applied breakthroughs Organogermanium Compounds is a critical reference for researchers and professionals in a wide range of academic and industrial fields working with these fascinating compounds. This will also be helpful for university and college students, at both graduate and undergraduate levels.

Semiempirical Methods of Electronic Structure Calculation

Author : Gerald Segal
Publisher : Springer Science & Business Media
ISBN 13 : 1468425560
Total Pages : 285 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Semiempirical Methods of Electronic Structure Calculation by : Gerald Segal

Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.

Modern Electronic Structure Theory

Author : D. R. Yarkony
Publisher : World Scientific
ISBN 13 : 9812832114
Total Pages : 785 pages
Book Rating : 4.8/5 (128 download)

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Book Synopsis Modern Electronic Structure Theory by : D. R. Yarkony

Download or read book Modern Electronic Structure Theory written by D. R. Yarkony and published by World Scientific. This book was released on 1995 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Electronic Structure Calculations for Solids and Molecules

Author : Jorge Kohanoff
Publisher : Cambridge University Press
ISBN 13 : 1139453483
Total Pages : 339 pages
Book Rating : 4.1/5 (394 download)

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Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff

Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

Computational Methods for Large Systems

Author : Jeffrey R. Reimers
Publisher : John Wiley & Sons
ISBN 13 : 0470934727
Total Pages : 568 pages
Book Rating : 4.4/5 (79 download)

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Book Synopsis Computational Methods for Large Systems by : Jeffrey R. Reimers

Download or read book Computational Methods for Large Systems written by Jeffrey R. Reimers and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.

Electron Correlation in Molecules

Author : S. Wilson
Publisher : Courier Corporation
ISBN 13 : 0486458792
Total Pages : 305 pages
Book Rating : 4.4/5 (864 download)

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Book Synopsis Electron Correlation in Molecules by : S. Wilson

Download or read book Electron Correlation in Molecules written by S. Wilson and published by Courier Corporation. This book was released on 2007-05-11 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text addresses one of theoretical chemistry's central problems. Topics include molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, and related topics. 1984 edition.

Recent Advances in Density Functional Methods

Author : Delano Pun Chong
Publisher : World Scientific
ISBN 13 : 9810248253
Total Pages : 432 pages
Book Rating : 4.8/5 (12 download)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano Pun Chong

Download or read book Recent Advances in Density Functional Methods written by Delano Pun Chong and published by World Scientific. This book was released on 1995 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.

Quantum Chemistry

Author : Henry F. Schaefer III
Publisher : Courier Corporation
ISBN 13 : 0486151417
Total Pages : 176 pages
Book Rating : 4.4/5 (861 download)

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Book Synopsis Quantum Chemistry by : Henry F. Schaefer III

Download or read book Quantum Chemistry written by Henry F. Schaefer III and published by Courier Corporation. This book was released on 2012-11-14 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.

Basis Sets in Computational Chemistry

Author : Eva Perlt
Publisher : Springer
ISBN 13 : 9783030672645
Total Pages : 0 pages
Book Rating : 4.6/5 (726 download)

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Book Synopsis Basis Sets in Computational Chemistry by : Eva Perlt

Download or read book Basis Sets in Computational Chemistry written by Eva Perlt and published by Springer. This book was released on 2022-05-07 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Ion Exchange and Solvent Extraction

Author : Bruce A Moyer
Publisher : CRC Press
ISBN 13 : 135162752X
Total Pages : 294 pages
Book Rating : 4.3/5 (516 download)

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Book Synopsis Ion Exchange and Solvent Extraction by : Bruce A Moyer

Download or read book Ion Exchange and Solvent Extraction written by Bruce A Moyer and published by CRC Press. This book was released on 2019-06-18 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume will capture transformational changes in both the chemistry and engineering side of solvent extraction, creating new directions and deepening our understanding of the structure and dynamics of liquid-liquid systems from the molecular- to nano- to meso- to bulk-scale. Reviews will cover advances in microfluidics, new tools for understanding the structure and dynamics of the liquid-liquid interface, ionic liquids in liquid-liquid extraction, molecular dynamics to visualize interactions in the solvent phase, liquid-liquid electrochemistry to interrogate the energetics of interfacial transport and complexation, design of new extractants, and the streamlining of process applications.