Density Functional Methods Chemistry (45 results)
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Paperback or Softback. Condition: New. Density Functional Methods in Chemistry. Book.
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Taschenbuch. Condition: Neu. Density Functional Methods in Chemistry | Jan K. Labanowski (u. a.) | Taschenbuch | xv | Englisch | 2011 | Humana | EAN 9781461278092 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.
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Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - 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.
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Dura. Condition: New. Dust Jacket Condition: Nuevo. 0. A note to the reader. This book has been printed as a single copy from Wiley?s digital archives in response to your request. The content is identical to previous printing. We are commited to keeeping works of enduring scholarly value in print as long as there is demand for t…heem. 860 gr. No Aplica (illustrator). Libro.
Language: English
Published by Springer 2016
Series: Topics in Current Chemistry, Book 79 of 84. Book 79 of 84 - Topics in Current Chemistry
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Language: English
Published by Springer 2015
Series: Topics in Current Chemistry, Book 79 of 84. Book 79 of 84 - Topics in Current Chemistry
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- Softcover
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Density-Functional Methods for Excited States (Topics in Current Chemistry)
Ferré, Nicolas (Editor) / Filatov, Michael (Editor) / Huix-Rotllant, Miquel (Editor)
Language: English
Published by Springer 2016
Series: Topics in Current Chemistry, Book 79 of 84. Book 79 of 84 - Topics in Current Chemistry
- Softcover
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