Density Functional Theory av David S. (Georgia Institute of Technology Atlanta GA) Sholl, Janice A. (United States Department of Energy National Energ

1229,-

Kjøp

<b>Density Functional Theory</b><p><b>A concise and rigorous introduction to the applications of DFT calculations</b><p>In the newly revised second edition of <i>Density Functional Theory: A Practical Introduction</i>, 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. <p>This new edition: <ul><li> Discusses in more detail the accuracy of DFT calculations and the choice of functionals</li><li> Adds an overview of the wide range of available DFT codes</li><li> Contains more examples on the use of DFT for high throughput materials calculations</li><li> Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electro