Density Functional Methods in Chemistry

Language: English

Published by Springer, Humana Okt 2011, 2011

1461278090 / 9781461278092

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This item is printed on demand - Print on Demand Titel. Neuware -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.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 464 pp. Englisch.…

Seller Inventory # 9781461278092

Title
Density Functional Methods in Chemistry
Author
Jan K. Labanowski
Publisher
Springer, Humana Okt 2011
Publication year
2011
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
1461278090
ISBN 13
9781461278092
Item weight
698 grams
Dimensions
235x155x25 mm

buchversandmimpf2000

Emtmannsberg, BAYE, Germany

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