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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.

Octavia E. Butler is one of the finest voices in fiction--period. . . . A master storyteller, Butler casts an unflinching eye on racism, sexism, poverty, and ignorance and lets the reader see the terror and beauty of human nature.-"The Washington Post Book World "Readers familiar with . . . "Parable of the Sower and "Bloodchild will recall that [Butler] never asks easy questions or settles for easy answers."-Gerald Jonas in "The New York Times "Fledgling, Octavia Butler's first new novel in seven years, is the story of an apparently young, amnesiac girl whose alarmingly unhuman needs and abilities lead her to a startling conclusion: She is in Density Functional Methods in Chemistry download PDF fact a genetically modified, 53-year-old vampire. Forced to discover what she can about her stolen former life, she must at the same time learn who wanted-and still wants-to destroy her and those she cares for and how she can save herself. "Fledgling is a captivating novel that tests the limits of "otherness" and questions what it means to be truly human. Octavia E. Butler is the author of 11 novels, including "Kindred, "Dawn, and "Parable of the Sower. Recipient of a MacArthur Foundation "genius" grant, the Nebula Award, the Hugo Award, and numerous other literary awards, she has been acclaimed for her lean prose, strong protagonists, and social observations that range from the distant past to the far future.

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Author: Jan K. Labanowski,Jan W. Andzelm
Number of Pages: 443 pages
Published Date: 02 Oct 2011
Publisher: Springer-Verlag New York Inc.
Publication Country: New York, NY, United States
Language: English
ISBN: 9781461278092
Download Link: Click Here
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