Download or read book Recent Advances In Density Functional Methods Part Iii written by Vincenzo Barone and published by World Scientific. This book was released on 2002-01-30 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.
Download or read book Recent Advances in Density Functional Methods written by Delano P Chong and published by World Scientific. This book was released on 1997-05-14 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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:
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 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Recent Advances in Quantum Monte Carlo Methods Part II written by William A Lester Jr. and published by World Scientific. This book was released on 2002-02-27 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there. Contents:Theory/Algorithm DevelopmentProperties of Ground State Atoms and MoleculesExcited Electronic StatesLarge Systems and ClustersCondensed Matter Readership: Graduate students and researchers in theoretical chemistry, computational physics, theoretical condensed matter physics, applied physics and applied mathematics. Keywords:
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.
Download or read book Recent Advances in Density Functional Methods written by Delano P Chong and published by World Scientific. This book was released on 1995-11-30 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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. Contents:Foreword (W Kohn)Exact Relations for the Electron Density and Energy Functionals (Á Nagy)Correlation in Molecules (S Suba & M A Whitehead)Reinterpretation of Electron Correlations within Density Functional Theory: Hartree, Local Density and Gradient Expansion Approximations via the Work Formalism of Electronic Structure (V Sahni)Beyond the Kohn–Sham Determinant (A Savin)Time-Dependent Density Functional Response Theory for Molecules (M E Casida)Evaluation and Application of Corrected Effective Medium Methods (A E DePristo)Infrared Spectra of Binding Energies of Transition Metal–Monoligand Complexes (R Fournier & I Pápai)Structure, Magnetic Properties and Reactivities of Open-Shell Species from Density Functional and Self-Consistent Hybrid Methods (V Barone)Gaussian Density Functional Method: An Alternative Tool for the Prediction of Physico-Chemical Properties (N Russo et al.)The Electron Density as Calculated from Density Functional Theory (R J Boyd et al.) Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:Density-Functional;DFT;Quantum Chemistry;Computational Chemistry;Kohn-Sham;Electron Density;Continuum Dielectric;Self-Interaction;Exchange-Correlation;Time-Dependent Response “… very useful when quantum chemists use the density functional method.” Suehiro Iwata Okazaki National Research Institute, Japan “Overall, the quality of the chapters is very high … it will help both beginners and experimentalists (as well as DFT experts) to read the growing DFT literature more easily.” Theoretical Chemistry Accounts “… this volume will help both beginners and experimentalists to read the growing DFT literature more easily.” Mathematics Abstracts
Download or read book Recent Progress In Orbital free Density Functional Theory written by Wang Yan Alexander and published by World Scientific. This book was released on 2013-03-08 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
Download or read book Recent Advances in Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the SchrAdinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20OCo25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory."
Download or read book Recent Advances in Quantum Monte Carlo Methods written by W. A. Lester and published by World Scientific. This book was released on 2002 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.''s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.
Download or read book Recent Progress in Orbital free Density Functional Theory written by Tomasz A. Wesolowski and published by World Scientific. This book was released on 2013 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
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.
Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Download or read book Density Functional Theory written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.
Download or read book Recent Advances in Coupled cluster Methods written by Rodney J. Bartlett and published by World Scientific. This book was released on 1997 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities. These include properties and, particularly, analytical first derivatives (gradients) that readily provide the forces on the atoms in a molecule to facilitate searching potential energy surfaces for structures and transition states; second derivatives (Hessians) which indicate the type of extremum point and provide vibrational frequencies and intensities; excited, ionized, and electron attached states including their properties; multi-configurational reference functions to add important non-dynamic correlation; and relativistic effects.This book addresses very recent work in each of the above topics in ten chapters written by leading experts in molecular CC theory. This is NOT a collection of reviews, but is, instead, forefront research explained in an unusually clear exposition. Each chapter presents new results and formulations that offer another step toward providing the next generation of powerful CC solutions.The gap that often exists between text books and research can be more of a chasm in highly technical fields like CC theory, but this volume helps to fill the void, as it provides a sequel to a graduate level course in CC theory and many-electron methods. Essentially all current directions for new research are well represented in the authoritative articles.
Download or read book Advances in Density Functional Theory and Beyond for Computational Chemistry written by Wei Hu and published by Frontiers Media SA. This book was released on 2021-09-13 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
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.
