Generalized Effetive Core Potential Method, Potentials for the Atoms Xe, Pd and Ag
Author: A. V. Titov
Publisher:
Published: 1993
Total Pages: 27
ISBN-13:
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Author: A. V. Titov
Publisher:
Published: 1993
Total Pages: 27
ISBN-13:
DOWNLOAD EBOOKAuthor: N. S. Mosjagin
Publisher:
Published: 1995
Total Pages: 42
ISBN-13:
DOWNLOAD EBOOKAuthor:
Publisher:
Published: 1995
Total Pages: 2552
ISBN-13:
DOWNLOAD EBOOKVols. for 1964- have guides and journal lists.
Author: David S. Sholl
Publisher: John Wiley & Sons
Published: 2011-09-20
Total Pages: 252
ISBN-13: 1118211049
DOWNLOAD EBOOKDemonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Author: Harald Ibach
Publisher: Springer Science & Business Media
Published: 2006-11-18
Total Pages: 653
ISBN-13: 3540347100
DOWNLOAD EBOOKThis graduate-level textbook covers the major developments in surface sciences of recent decades, from experimental tricks and basic techniques to the latest experimental methods and theoretical understanding. It is unique in its attempt to treat the physics of surfaces, thin films and interfaces, surface chemistry, thermodynamics, statistical physics and the physics of the solid/electrolyte interface in an integral manner, rather than in separate compartments. It is designed as a handbook for the researcher as well as a study-text for graduate students. Written explanations are supported by 350 graphs and illustrations.
Author: S. Huzinaga
Publisher: Elsevier
Published: 2012-12-02
Total Pages: 435
ISBN-13: 044459647X
DOWNLOAD EBOOKPhysical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energies given by the basis sets. Other chapters consider the distinction between diffuse functions and polarization function. This book presents as well the exponents of polarization function. The final chapter deals with the Gaussian basis sets. This book is a valuable resource for chemists, scientists, and research workers.
Author: Takao Tsuneda
Publisher: Springer Science & Business Media
Published: 2014-02-18
Total Pages: 207
ISBN-13: 4431548254
DOWNLOAD EBOOKIn this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.