Density Functional Methods for Excited States Book

Density Functional Methods for Excited States


  • Author : Nicolas Ferré
  • Publisher : Springer
  • File Size : 14,7 Mb
  • Release Date : 2015-08-26
  • Genre: Science
  • Pages : 481
  • ISBN 10 : 9783319220819

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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

Density Functional Methods in Chemistry Book

Density Functional Methods in Chemistry


  • Author : Jan K. Labanowski
  • Publisher : Springer Science & Business Media
  • File Size : 5,5 Mb
  • Release Date : 2012-12-06
  • Genre: Science
  • Pages : 444
  • ISBN 10 : 9781461231363

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Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.

Functional Methods in Differential Equations Book

Functional Methods in Differential Equations


  • Author : Veli-Matti Hokkanen
  • Publisher : CRC Press
  • File Size : 11,8 Mb
  • Release Date : 2002-04-26
  • Genre: Mathematics
  • Pages : 259
  • ISBN 10 : 9781420035360

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In recent years, functional methods have become central to the study of theoretical and applied mathematical problems. As demonstrated in this Research Note, functional methods can not only provide more generality, but they can also unify results and techniques and lead to better results than those obtained by classical methods. Presenting

Recent Advances in Density Functional Methods Book

Recent Advances in Density Functional Methods


  • Author : Vincenzo Barone
  • Publisher : World Scientific
  • File Size : 8,9 Mb
  • Release Date : 2002-01-30
  • Genre: Science
  • Pages : 432
  • ISBN 10 : 9789814489577

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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. Contents:Applications of Density Functional Theory in Solid State Chemistry (S T Bromley et al.)On the Calculation of Ionization Energies within Density Functional Theory (H Chermette et al.)Modeling Molecular Magnetism Using DFT (I Ciofini et al.)Structural and Magnetic Properties of Model Spin Probes in Aqueous Solution: An Application of Recent Developments in Density Functional Theory and in the Polarizable Continuum Model (R Improta & V Barone)Correlation Energy for Isoelectronic Series of Atoms by the Line Integral Method (V V Karasiev et al.)Theory for a Single Excited State Differential Virial Theorem (Á Nagy)Studies of the Nonadditive Kinetic Energy Functional and the Coupling between Electronic and Geometrical Structures (R F Nalewajski)The Description of the Photoionization Process by the B-Spline Density Functional Method (M Stener & P Decleva)Prediction of the Structural and Electronic Properties of Polymeric Systems (M E Vaschetto et al.)Hydro

Functional Methods in Quantum Field Theory and Statistical Physics Book

Functional Methods in Quantum Field Theory and Statistical Physics


  • Author : A.N. Vasiliev
  • Publisher : CRC Press
  • File Size : 20,6 Mb
  • Release Date : 1998-07-28
  • Genre: Science
  • Pages : 336
  • ISBN 10 : 9056990357

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Providing a systematic introduction to the techniques which are fundamental to quantum field theory, this book pays special attention to the use of these techniques in a wide variety of areas, including ordinary quantum mechanics, quantum mechanics in the second-quantized formulation, relativistic quantum field theory, Euclidean field theory, quantum statistics at finite temperature, and the classical statistics of nonideal gas and spin systems. The extended chapter on variational methods and functional Legendre transformations contains completely original material.

Recent Advances in Density Functional Methods Book
Score: 5
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Recent Advances in Density Functional Methods


  • Author : Delano P Chong
  • Publisher : World Scientific
  • File Size : 15,5 Mb
  • Release Date : 1997-05-14
  • Genre: Science
  • Pages : 340
  • ISBN 10 : 9789814497343

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Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Functional Methods and Models in Quantum Field Theory Book

Functional Methods and Models in Quantum Field Theory


  • Author : H.M. Fried
  • Publisher : Courier Dover Publications
  • File Size : 7,7 Mb
  • Release Date : 2020-03-18
  • Genre: Science
  • Pages : 227
  • ISBN 10 : 9780486828596

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A unified description of the major soluble and approximate models of relativistic quantum field theory, this compact treatment explores functional methods applicable to relativistic quantum theory and the models themselves. 1972 edition.

Functional N    orlund Methods Book

Functional N orlund Methods


  • Author : Konrad Knopp
  • Publisher : Unknown
  • File Size : 6,7 Mb
  • Release Date : 1954
  • Genre: Functions
  • Pages : null
  • ISBN 10 : UOM:39015095243989

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Recent Advances in Density Functional Methods Book

Recent Advances in Density Functional Methods


  • Author : Delano Pun Chong
  • Publisher : World Scientific
  • File Size : 18,9 Mb
  • Release Date : 1995
  • Genre: Science
  • Pages : 436
  • ISBN 10 : 9810224427

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Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Dynamic Functional Connectivity in Neuropsychiatric Disorders  Methods and Applications Book

Dynamic Functional Connectivity in Neuropsychiatric Disorders Methods and Applications


  • Author : Wenbin Guo
  • Publisher : Frontiers Media SA
  • File Size : 17,5 Mb
  • Release Date : 2020-12-03
  • Genre: Science
  • Pages : 71
  • ISBN 10 : 9782889661954

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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.

Base 1 method  A structural functional approach to word  sentence and discourse readability Book

Base 1 method A structural functional approach to word sentence and discourse readability


  • Author : Bernd Nuss
  • Publisher : Waxmann Verlag
  • File Size : 14,7 Mb
  • Release Date : 2018
  • Genre: Education
  • Pages : 256
  • ISBN 10 : 9783830988717

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Text readability is at the core of successful reading instruction and language learning. To counteract the challenges of complex reading content, text leveling is a vital necessity for readers with limited language access. A transdisciplinary analysis of reading development and linguistic interrelations builds the theoretical foundation of the base-1 method. This method focuses solely on structural and functional text elements on the word, sentence and cohesion level. But this book also discusses the significance of other prevalent readability factors, such as the reader ́s language knowledge or socio-cultural background. The base-1 method is designed to level early reading texts in German and other alphabetic languages. Experimental tests with a German immersion population has led to a preliminary calibration to demonstrate the validity of this approach. Bernd Nuss ist erfahrener Immersionslehrer in verschiedenen Programmen, die sich über Nord-, Zentral- und Südamerika erstrecken. An der E. E. Waddell Language Academy wirkt er schulintern als Immersion Facilitator, kooperiert mit Bildungsorganisationen und betreut die Praktika von Gaststudierenden an der Schule. Bernd Nuss has worked as an educator and facilitator in English and German language immersion programs all over the Americas and in Europe. In this capacity, he has also been collaborating as a researcher with universities and other educational institutions in Europe, Asia, and the USA.

Density Functional Methods In Physics Book

Density Functional Methods In Physics


  • Author : Reiner M. Dreizler
  • Publisher : Springer Science & Business Media
  • File Size : 18,6 Mb
  • Release Date : 2013-11-11
  • Genre: Science
  • Pages : 533
  • ISBN 10 : 9781475708189

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Density Functional Methods in Chemistry and Materials Science Book

Density Functional Methods in Chemistry and Materials Science


  • Author : Michael Springborg
  • Publisher : John Wiley & Sons
  • File Size : 6,9 Mb
  • Release Date : 1997-09-09
  • Genre: Science
  • Pages : 386
  • ISBN 10 : UOM:39015040077805

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Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.

Energy Density Functional Methods for Atomic Nuclei Book

Energy Density Functional Methods for Atomic Nuclei


  • Author : Nicolas Schunck
  • Publisher : Iph001
  • File Size : 17,8 Mb
  • Release Date : 2019-01-28
  • Genre: Science
  • Pages : 474
  • ISBN 10 : 0750314230

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Energy Density Functional Methods for Atomic Nuclei provides a detailed presentation of energy density functional (EDF) theory and gives insight into recent progress within this powerful approach to the nuclear many-body problem. Thanks to a better understanding of formal aspects of the theory and increasing computing power, EDF approaches have achieved the status of a versatile, accurate and predictive framework to study the structure and reactions of atomic nuclei. Topics covered with this book include: Non-relativistic and covariant energy functionals, Single-reference and multi-reference energy density functional methods, Time-dependent density functional theory, Theoretical approaches to small-and large-amplitude collective motion, Numerical implementations of EDF method, Parameter calibration and uncertainty quantification techniques, This comprehensive and informative exploration of EDF methods is aimed to PhD students and researchers specialising in nuclear physics or theoretical approaches to quantum many-body systems. Incorporating detailed derivations, practical approaches, examples and figures, a coherent narrative of topics that have hitherto rarely been covered together is provided. Book jacket.

Functional Methods Book

Functional Methods


  • Author : William L. Johnston
  • Publisher : Amer Academy of Osteopathy
  • File Size : 6,9 Mb
  • Release Date : 1994
  • Genre: Medical
  • Pages : 201
  • ISBN 10 : 0940668025

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This manual is devoted to functional methods in osteopathy. It shows how to develop palpatory skills in osteopathic examination. It concentrates on a clinical rationale for the diagnosis and treatment of asymmetric or limited motor function in the somatic system, with an emphasis on practical instruction.