Density functional theory modeling (20 Ergebnisse)

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Taschenbuch. Zustand: Neu. Endohedral Metallofullerenes - Novel Materials for Nanoelectronics | Insights from Density Functional Theory Modeling | Muthukumar Kaliappan (u. a.) | Taschenbuch | 140 S. | Englisch | 2010 | LAP LAMBERT Academic Publishing | EAN 9783838362250 | Verantwortliche Person für die EU: BoD - Books on Demand, In de Tarpen 42, 22848 Norderstedt, info[at]bod[dot]de | Anbieter: preigu.…

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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.…

Buch. 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.…

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Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Fullerenes, hollow carbon cages on the order of 1 nm in diameter, are future building blocks in many areas of applied and fundamental nanoscience. Fullerenes show potential for applications in nanotechnology due to the possibility of tuning their properties by doping and/or functionlization. In particular, the endohedral doping of the hollow carbon cage with metal atoms and clusters allows changing of the electronic and magnetic properties of the molecule without significant distortion of the geometry of the outer shell. Despite their outstanding applications in technology and in bio-medical sciences the limited availability of endohedral metallofullerenes has hindered studies that describe their electronic and structural properties, the knowledge of which are essential prerequisites for many nanotechnological applications. In this book, we present our results on the characterization (structural, electronic and vibrational) of cerium endohedral fullerenes and provide precious clues about the formation mechanism of these species at the nanoscale.…

Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Please note that the content of this book primarily consists of articlesavailable from Wikipedia or other free sources online. Quantum chemistrycomputer programs are used in computational chemistry to implement themethods of quantum chemistry. Most include the Hartree-Fock (HF) andsome post-Hartree-Fock methods. They may also include density functionaltheory (DFT), molecular mechanics or semi-empirical quantum chemistrymethods. The programs include both open source and commercial software.Most of them are large, often containing several separate programs, andhave developed over many years. The following table illustrates thecapabilities of the most versatile software packages that show an entryin two or more columns of the table.…

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