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Density Functional Theory : A Practical Introduction - David Sholl

Density Functional Theory

A Practical Introduction

By: David Sholl

eText | 15 December 2022 | Edition Number 2

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New Edition
Published: 6th January 2023

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Density Functional Theory

A concise and rigorous introduction to the applications of DFT calculations

In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety.

This new edition:

  • Discusses in more detail the accuracy of DFT calculations and the choice of functionals
  • Adds an overview of the wide range of available DFT codes
  • Contains more examples on the use of DFT for high throughput materials calculations
  • Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry
  • Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT

Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.

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