Applications density functional theory (52 Ergebnisse)

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hardcover. Zustand: Very Good. Most items will be dispatched the same or the next working day. A copy that has been read, but is in excellent condition. Pages are intact and not marred by notes or highlighting. The spine remains undamaged.

Taschenbuch. Zustand: Neu. Neuware - In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.…

Paperback. Zustand: Brand New. reprint edition. 526 pages. 9.75x6.75x1.25 inches. In Stock.

Zustand: Good. Former library copy. Pages intact with minimal writing/highlighting. The binding may be loose and creased. Dust jackets/supplements are not included. Includes library markings. Stock photo provided. Product includes identifying sticker. Better World Books: Buy Books. Do Good.

Zustand: New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

Taschenbuch. Zustand: Neu. Neuware.

Zustand: New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

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hardcover. Zustand: Sehr gut. 247 Seiten; 9783110566758.2 Gewicht in Gramm: 1.

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Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - DFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering.…

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Hardcover. Zustand: Brand New. 1st edition. 216 pages. 9.45x6.69x0.71 inches. In Stock.

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Zustand: Used. pp. 212 Illus.

Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - This book provides an accessible and comprehensive introduction to Density Functional Theory (DFT) and its applications in materials science, with a particular focus on undergraduate students and early-stage researchers. It introduces the fundamental principles of quantum mechanics that underpin DFT, followed by the theoretical development of the method and its practical implementation in computational materials science. The book covers key topics such as the Hohenberg Kohn theorems, Kohn Sham equations, exchange correlation functionals, and practical approaches to performing DFT calculations using widely used computational tools. In addition to the theoretical framework, it highlights important applications of DFT in solid-state physics, surface science, nanomaterials, and material defects. Designed for students in physics, chemistry, materials science, and related disciplines, this book bridges the gap between theory and practice by explaining complex concepts in a clear and structured manner while providing guidance on applying DFT to solve real-world materials problems. It will also serve as a useful reference for researchers beginning their work in computational materials modeling and molecular simulations.…

Zustand: Used. pp. 212.

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However,after workingon the bookforabout five years, I realizedthat the goal was too ambitious, and that I would be writing for another five years for it to be achieved. Fortunately,there was a natural breakin the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the first on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications. One signi cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings available. This volume, like the earlier one, is aimed at advanced undergraduates in physics and chemistry, graduate students and researchers in the eld. It is written in the same pedagogical style with details of all proofs and numerous gures provided to explain the physics. The book is independent of the first volume and stands on its own. However, proofs given in the first volume are not repeated here.…

Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy the Correlation-Kinetic effects are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces.…

Hardcover. Zustand: gut. 2004. Principles and Applications of Density Functional Theory in Inorganic Chemistry I In deutscher Sprache. pages.

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Taschenbuch. Zustand: Neu. Density Functional Theory | Modeling, Mathematical Analysis, Computational Methods, and Applications | Eric Cancès (u. a.) | Taschenbuch | Mathematics and Molecular Modeling | xix | Englisch | 2024 | Springer | EAN 9783031223426 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. …

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2.DFT overcomes this problem by1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables,2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way.This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.…

Zustand: New. Discusses the relationship between mineral properties and floatability in terms of crystal structure, atomic coordination structure and electronic properties Covers the influence of the surface structure of the mineral on surface charge d.

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