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Density Functional Theory

A Practical Introduction

Janice A Steckel, David Sholl

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John Wiley & Sons img Link Publisher

Naturwissenschaften, Medizin, Informatik, Technik / Chemie

Beschreibung

Demonstrates how anyone in math, science, and engineering canmaster DFT calculations Density functional theory (DFT) is one of the most frequentlyused computational tools for studying and predicting the propertiesof isolated molecules, bulk solids, and material interfaces,including surfaces. Although the theoretical underpinnings of DFTare quite complicated, this book demonstrates that the basicconcepts underlying the calculations are simple enough to beunderstood by anyone with a background in chemistry, physics,engineering, or mathematics. The authors show how the widespreadavailability of powerful DFT codes makes it possible for studentsand researchers to apply this important computational technique toa broad range of fundamental and applied problems. Density Functional Theory: A Practical Introductionoffers a concise, easy-to-follow introduction to the key conceptsand practical applications of DFT, focusing on plane-wave DFT. Theauthors have many years of experience introducing DFT to studentsfrom a variety of backgrounds. The book therefore offers severalfeatures that have proven to be helpful in enabling students tomaster the subject, including: * Problem sets in each chapter that give readers the opportunityto test their knowledge by performing their own calculations * Worked examples that demonstrate how DFT calculations are usedto solve real-world problems * Further readings listed in each chapter enabling readers toinvestigate specific topics in greater depth This text is written at a level suitable for individuals from avariety of scientific, mathematical, and engineering backgrounds.No previous experience working with DFT calculations is needed.

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Schlagwörter

Chemistry, Thin Films, Surfaces & Interfaces, Chemie, Computational Chemistry u. Molecular Modeling, Materials Science, Materialwissenschaften / Theorie, Modellierung u. Simulation, Dünne Schichten, Oberflächen u. Grenzflächen, Theory, Modeling & Simulation, Computational Chemistry & Molecular Modeling, Materialwissenschaften