Functional Methods

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Density-Functional Methods for Excited States

Author : Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant
Publisher : Springer
Page : 481 pages
File Size : 54,7 Mb
Release : 2015-08-26
Category : Science
ISBN : 9783319220819

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Density-Functional Methods for Excited States by Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant Pdf

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 Physics

Author : Reiner M. Dreizler,João da Providência
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 46,5 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781475708189

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Density Functional Methods In Physics by Reiner M. Dreizler,João da Providência Pdf

Density Functional Methods in Chemistry

Author : Jan K. Labanowski,Jan W. Andzelm
Publisher : Springer Science & Business Media
Page : 444 pages
File Size : 55,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461231363

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Density Functional Methods in Chemistry by Jan K. Labanowski,Jan W. Andzelm Pdf

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

Author : Veli-Matti Hokkanen,Gheorghe Morosanu
Publisher : CRC Press
Page : 259 pages
File Size : 55,8 Mb
Release : 2002-04-26
Category : Mathematics
ISBN : 9781420035360

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Functional Methods in Differential Equations by Veli-Matti Hokkanen,Gheorghe Morosanu Pdf

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, Part Iii

Author : Vincenzo Barone,Alessandro Bencini,Pier Carlo Fantucci
Publisher : World Scientific
Page : 432 pages
File Size : 42,9 Mb
Release : 2002-01-30
Category : Science
ISBN : 9789814489577

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Recent Advances In Density Functional Methods, Part Iii by Vincenzo Barone,Alessandro Bencini,Pier Carlo Fantucci Pdf

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.

Recent Advances in Density Functional Methods

Author : Delano P Chong
Publisher : World Scientific
Page : 340 pages
File Size : 52,6 Mb
Release : 1997-05-14
Category : Science
ISBN : 9789814497343

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Recent Advances in Density Functional Methods by Delano P Chong Pdf

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 Analysis and Optimization Methods in Hadron Physics

Author : Irinel Caprini
Publisher : Springer
Page : 130 pages
File Size : 54,9 Mb
Release : 2019-04-25
Category : Science
ISBN : 9783030189488

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Functional Analysis and Optimization Methods in Hadron Physics by Irinel Caprini Pdf

This book begins with a brief historical review of the early applications of standard dispersion relations in particle physics. It then presents the modern perspective within the Standard Model, emphasizing the relation of analyticity together with alternative tools applied to strong interactions, such as perturbative and lattice quantum chromodynamics (QCD), as well as chiral perturbation theory. The core of the book argues that, in order to improve the prediction of specific hadronic observables, it is often necessary to resort to methods of complex analysis more sophisticated than the simple Cauchy integral. Accordingly, a separate mathematical chapter is devoted to solving several functional analysis optimization problems. Their applications to physical amplitudes and form factors are discussed in the following chapters, which also demonstrate how to merge the analytic approach with statistical analysis tools. Given its scope, the book offers a valuable guide for researchers working in precision hadronic physics, as well as graduate students who are new to the field.

Dynamic Functional Connectivity in Neuropsychiatric Disorders: Methods and Applications

Author : Wenbin Guo,Feng Liu,Zaixu Cui
Publisher : Frontiers Media SA
Page : 71 pages
File Size : 54,9 Mb
Release : 2020-12-03
Category : Science
ISBN : 9782889661954

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Dynamic Functional Connectivity in Neuropsychiatric Disorders: Methods and Applications by Wenbin Guo,Feng Liu,Zaixu Cui Pdf

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:

Functional-analytic and Complex Methods, Their Interactions, and Applications to Partial Differential Equations

Author : Helmut Florian
Publisher : World Scientific
Page : 473 pages
File Size : 52,9 Mb
Release : 2001
Category : Mathematics
ISBN : 9789810247645

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Functional-analytic and Complex Methods, Their Interactions, and Applications to Partial Differential Equations by Helmut Florian Pdf

Functional analysis is not only a tool for unifying mathematical analysis, but it also provides the background for today's rapid development of the theory of partial differential equations. Using concepts of functional analysis, the field of complex analysis has developed methods (such as the theory of generalized analytic functions) for solving very general classes of partial differential equations.This book is aimed at promoting further interactions of functional analysis, partial differential equations, and complex analysis including its generalizations such as Clifford analysis. New interesting problems in the field of partial differential equations concern, for instance, the Dirichlet problem for hyperbolic equations. Applications to mathematical physics address mainly Maxwell's equations, crystal optics, dynamical problems for cusped bars, and conservation laws.

Functional Methods in Quantum Field Theory and Statistical Physics

Author : A.N. Vasiliev
Publisher : CRC Press
Page : 336 pages
File Size : 52,8 Mb
Release : 1998-07-28
Category : Science
ISBN : 9056990357

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Functional Methods in Quantum Field Theory and Statistical Physics by A.N. Vasiliev Pdf

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.

Energy Density Functional Methods for Atomic Nuclei

Author : Nicolas Schunck
Publisher : Iph001
Page : 0 pages
File Size : 46,9 Mb
Release : 2019-01-28
Category : Science
ISBN : 0750314230

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Energy Density Functional Methods for Atomic Nuclei by Nicolas Schunck Pdf

Energy density functional (EDF) approaches have become over the past twenty years a powerful framework to study the structure and reactions of atomic nuclei. This book gives an updated presentation of non-relativistic and covariant energy functionals, single- and multi-reference methods, and techniques to describe small- and large-amplitude collective motion or nuclei at high excitation energy. Edited by an expert in energy density functional theory, Dr Nicolas Schunck, alongside several experts within the field, this book provides a comprehensive and informative exploration of EDF methods. Detailed derivations, practical approaches, examples and figures are used throughout the book to give a coherent narrative of topics that have hitherto rarely been covered together.

Functional Soft Tissue Examination and Treatment by Manual Methods

Author : Warren I. Hammer
Publisher : Jones & Bartlett Learning
Page : 646 pages
File Size : 55,7 Mb
Release : 2005
Category : Soft tissue injuries
ISBN : 0763727679

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Functional Soft Tissue Examination and Treatment by Manual Methods by Warren I. Hammer Pdf

This second edition of this very successful book includes chapters written by experts in the methods of manual treatment and provides step-by-step instructions on how to examine your patient using a logical sequence of passive, contractile, and special tests, and how to relate findings to biomechanical problems and lesions. Included are hundreds of diagrams, photographs, illustrations, and summary charts. In this second edition, chapters from the first edition have been thoroughly revised and updated and new material has been added on Myofascial Release, Somatics, Post-Facilitation Stretch, Friction Massage, Hypo- and Hyperpronation of the Foot, Strain and Counter Strain, Gait, the Extremities, and the Spine.

Basic Methods of Linear Functional Analysis

Author : John D. Pryce
Publisher : Courier Corporation
Page : 320 pages
File Size : 45,9 Mb
Release : 2014-05-05
Category : Mathematics
ISBN : 9780486173634

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Basic Methods of Linear Functional Analysis by John D. Pryce Pdf

Introduction to the themes of mathematical analysis, geared toward advanced undergraduate and graduate students. Topics include operators, function spaces, Hilbert spaces, and elementary Fourier analysis. Numerous exercises and worked examples.1973 edition.

Algebraic Methods in Functional Analysis

Author : Ivan G. Todorov,Lyudmila Turowska
Publisher : Springer Science & Business Media
Page : 294 pages
File Size : 41,8 Mb
Release : 2013-10-25
Category : Mathematics
ISBN : 9783034805025

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Algebraic Methods in Functional Analysis by Ivan G. Todorov,Lyudmila Turowska Pdf

This volume comprises the proceedings of the Conference on Operator Theory and its Applications held in Gothenburg, Sweden, April 26-29, 2011. The conference was held in honour of Professor Victor Shulman on the occasion of his 65th birthday. The papers included in the volume cover a large variety of topics, among them the theory of operator ideals, linear preservers, C*-algebras, invariant subspaces, non-commutative harmonic analysis, and quantum groups, and reflect recent developments in these areas. The book consists of both original research papers and high quality survey articles, all of which were carefully refereed. ​