A New Generation Density Functional

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A New-Generation Density Functional

Author : Igor Ying Zhang
Publisher : Springer Science & Business Media
ISBN 13 : 3642404219
Total Pages : 115 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis A New-Generation Density Functional by : Igor Ying Zhang

Download or read book A New-Generation Density Functional written by Igor Ying Zhang and published by Springer Science & Business Media. This book was released on 2013-11-19 with total page 115 pages. Available in PDF, EPUB and Kindle. Book excerpt: A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.

Electronic Density Functional Theory

Author : John F. Dobson
Publisher : Springer Science & Business Media
ISBN 13 : 148990316X
Total Pages : 384 pages
Book Rating : 4.4/5 (899 download)

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Book Synopsis Electronic Density Functional Theory by : John F. Dobson

Download or read book Electronic Density Functional Theory written by John F. Dobson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).

A Primer in Density Functional Theory

Author : Carlos Fiolhais
Publisher : Springer
ISBN 13 : 3540370722
Total Pages : 258 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis A Primer in Density Functional Theory by : Carlos Fiolhais

Download or read book A Primer in Density Functional Theory written by Carlos Fiolhais and published by Springer. This book was released on 2008-01-11 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Theoretical and Computational Methods in Mineral Physics

Author : Renata M. Wentzcovitch
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 150150844X
Total Pages : 504 pages
Book Rating : 4.5/5 (15 download)

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Book Synopsis Theoretical and Computational Methods in Mineral Physics by : Renata M. Wentzcovitch

Download or read book Theoretical and Computational Methods in Mineral Physics written by Renata M. Wentzcovitch and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle

Conceptual Density Functional Theory and Its Application in the Chemical Domain

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 135136023X
Total Pages : 371 pages
Book Rating : 4.3/5 (513 download)

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Book Synopsis Conceptual Density Functional Theory and Its Application in the Chemical Domain by : Nazmul Islam

Download or read book Conceptual Density Functional Theory and Its Application in the Chemical Domain written by Nazmul Islam and published by CRC Press. This book was released on 2018-06-13 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Conceptual Density Functional Theory

Author : Shubin Liu
Publisher : John Wiley & Sons
ISBN 13 : 3527829938
Total Pages : 900 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Conceptual Density Functional Theory by : Shubin Liu

Download or read book Conceptual Density Functional Theory written by Shubin Liu and published by John Wiley & Sons. This book was released on 2022-04-13 with total page 900 pages. Available in PDF, EPUB and Kindle. Book excerpt: Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

Extended Density Functionals in Nuclear Structure Physics

Author : G. A. Lalazissis
Publisher : Springer Science & Business Media
ISBN 13 : 9783540210306
Total Pages : 402 pages
Book Rating : 4.2/5 (13 download)

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Book Synopsis Extended Density Functionals in Nuclear Structure Physics by : G. A. Lalazissis

Download or read book Extended Density Functionals in Nuclear Structure Physics written by G. A. Lalazissis and published by Springer Science & Business Media. This book was released on 2004-03-25 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: The experimental and theoretical investigation of nuclei far from the valley of beta-stability is the main subject of modern nuclear structure research. Although the most successful nuclear structure models are purely phenomenological, they nevertheless exploit basic properties of QCD at low energies. This book focuses on the current efforts to bridge the gap between phenomenology and the principles derived from QCD using the extended density functional approach which is based on the successful DFT methods to tackle similarly complex interacting systems in molecular and condensed matter physics. Conceived as a series of pedagogical lectures, this volume addresses researchers in the field as well as postgraduate students and non-specialized scientists from related areas who seek a high-level but accessible introduction to the subject.

Density Functional Theory

Author : C. Amador
Publisher : Springer
ISBN 13 : 9783662190722
Total Pages : 307 pages
Book Rating : 4.1/5 (97 download)

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Book Synopsis Density Functional Theory by : C. Amador

Download or read book Density Functional Theory written by C. Amador and published by Springer. This book was released on 2014-03-12 with total page 307 pages. Available in PDF, EPUB and Kindle. Book excerpt:

New Generation of Europium- and Terbium-Activated Phosphors

Author : Mihail Nazarov
Publisher : CRC Press
ISBN 13 : 9814310778
Total Pages : 468 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis New Generation of Europium- and Terbium-Activated Phosphors by : Mihail Nazarov

Download or read book New Generation of Europium- and Terbium-Activated Phosphors written by Mihail Nazarov and published by CRC Press. This book was released on 2011-09-02 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book concentrates on the luminescence and structural properties of the new generation of europium and terbium activated phosphors, associated phenomena, and related topics, from basic principles to the most recent discoveries. It summarizes the present state of the art in this rapidly growing field. The authors describe recent developments in the areas of rare earth doped phosphors and of some new materials or well-known materials with improved properties that open up new possibilities. The areas of focus include X-ray phosphors, phosphors for light-emitting devices, emissive displays, and fluorescent lamps. The book comprises theoretical and experimental analysis of various properties of phosphors, research methods and preparation techniques, and some promising applications.

Density Functional Theory

Author : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
ISBN 13 : 178985167X
Total Pages : 168 pages
Book Rating : 4.7/5 (898 download)

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Book Synopsis Density Functional Theory by : Daniel Glossman-Mitnik

Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by BoD – Books on Demand. This book was released on 2019-01-30 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.

Handbook of Computational Chemistry

Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400707118
Total Pages : 1451 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Handbook of Computational Chemistry by : Jerzy Leszczynski

Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.

Density Functional Theory

Author : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
ISBN 13 : 1839698454
Total Pages : 332 pages
Book Rating : 4.8/5 (396 download)

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Book Synopsis Density Functional Theory by : Daniel Glossman-Mitnik

Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by BoD – Books on Demand. This book was released on 2022-05-18 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.

New Developments in Medicinal Chemistry

Author : Carlton Anthony Taft
Publisher : Bentham Science Publishers
ISBN 13 : 1608059545
Total Pages : 249 pages
Book Rating : 4.6/5 (8 download)

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Book Synopsis New Developments in Medicinal Chemistry by : Carlton Anthony Taft

Download or read book New Developments in Medicinal Chemistry written by Carlton Anthony Taft and published by Bentham Science Publishers. This book was released on 2014-10-10 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: This e-book series is recommended for readers who are interested in or work with current theoretical and experimental research in medicinal chemistry, with an emphasis on computer aided-drug design and organic synthesis for therapeutic purposes. The e-book series encompasses the multidisciplinary field of medicinal chemistry which overlaps the knowledge of chemistry, physics, biochemistry, biology and pharmacology. The second volume of the series contains the following topics: -Current State-of-the-Art for Virtual Screening and Docking Methods -Estimating Protein-Ligand Binding Affinity by NMR -ADME/Tox Predictions in Drug Design -Bioisosteric Replacements in Drug Design

Advances in Artificial Life

Author : Mathieu Capcarrere
Publisher : Springer
ISBN 13 : 354031816X
Total Pages : 949 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Advances in Artificial Life by : Mathieu Capcarrere

Download or read book Advances in Artificial Life written by Mathieu Capcarrere and published by Springer. This book was released on 2005-09-19 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: TheArti?cialLifetermappearedmorethan20yearsagoinasmallcornerofNew Mexico, USA. Since then the area has developed dramatically, many researchers joining enthusiastically and research groups sprouting everywhere. This frenetic activity led to the emergence of several strands that are now established ?elds in themselves. We are now reaching a stage that one may describe as maturer: with more rigour, more benchmarks, more results, more stringent acceptance criteria, more applications, in brief, more sound science. This, which is the n- ural path of all new areas, comes at a price, however. A certain enthusiasm, a certain adventurousness from the early years is fading and may have been lost on the way. The ?eld has become more reasonable. To counterbalance this and to encourage lively discussions, a conceptual track, where papers were judged on criteria like importance and/or novelty of the concepts proposed rather than the experimental/theoretical results, has been introduced this year. A conference on a theme as broad as Arti?cial Life is bound to be very - verse,but a few tendencies emerged. First, ?elds like ‘Robotics and Autonomous Agents’ or ‘Evolutionary Computation’ are still extremely active and keep on bringing a wealth of results to the A-Life community. Even there, however, new tendencies appear, like collective robotics, and more speci?cally self-assembling robotics, which represent now a large subsection. Second, new areas appear.

Computational Quantum Chemistry

Author : Masoud Soroush
Publisher : Elsevier
ISBN 13 : 0128159847
Total Pages : 384 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Computational Quantum Chemistry by : Masoud Soroush

Download or read book Computational Quantum Chemistry written by Masoud Soroush and published by Elsevier. This book was released on 2018-10-16 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles Accessibly presents CQC methods applicable to polymerization reactions Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Density Functional Theory

Author : David S. Sholl
Publisher : John Wiley & Sons
ISBN 13 : 1118211049
Total Pages : 252 pages
Book Rating : 4.1/5 (182 download)

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Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

The Fundamentals of Density Functional Theory

Author :
Publisher : Springer Science & Business Media
ISBN 13 : 3322976203
Total Pages : 205 pages
Book Rating : 4.3/5 (229 download)

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Book Synopsis The Fundamentals of Density Functional Theory by :

Download or read book The Fundamentals of Density Functional Theory written by and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional methods form the basis of a diversified and very active area of present days computational atomic, molecular, solid state and even nuclear physics. A large number of computational physicists use these meth ods merely as a recipe, not reflecting too much upon their logical basis. One also observes, despite of their tremendeous success, a certain reservation in their acceptance on the part of the more theoretically oriented researchers in the above mentioned fields. On the other hand, in the seventies (Thomas Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func tional concepts became subjects of mathematical physics. In 1994 a number of activities took place to celebrate the thirtieth an niversary of Hohenberg-Kohn-Sham theory. I took this an occassion to give lectures on density functional theory to senior students and postgraduates in the winter term of 1994, particularly focusing on the logical basis of the the ory. Preparing these lectures, the impression grew that, although there is a wealth of monographs and reviews in the literature devoted to density func tional theory, the focus is nearly always placed upon extending the practical applications of the theory and on the development of improved approxima tions. The logical foundadion of the theory is found somewhat scattered in the existing literature, and is not always satisfactorily presented. This situation led to the idea to prepare a printed version of the lecture notes, which resulted in the present text.