Density Functional Methods in Chemistry

Name: Density Functional Methods in Chemistry
Brand: Springer-Verlag New York Inc.
SKU: 9781461278092
Price: 50.19 EUR
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Autor: Jan W. Andzelm, Jan K. Labanowski

Jazyk:

Väzba: Brožovaná

Vydavateľ: Springer-Verlag New York Inc.

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Predicting molecular structure and energy and explaining the nature of bonding are central goals in...

Informácie o knihe

Autor

Jan W. Andzelm, Jan K. Labanowski

Jazyk

Angličtina

Väzba

Kniha - Brožovaná

Vydalo

2011

Stránok

443

EAN

9781461278092

ISBN

1461278090

Enbook ID

06795456

Vydavateľ

Springer-Verlag New York Inc.

Hmotnosť

698

Rozmery

155 x 235 x 25

Kompletný popis

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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