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WELCOME

Density functional theory: a practical introduction by David Sholl and Janice A Steckel

Density functional theory: a practical introduction
by David Sholl and Janice A Steckel


Demonstrates 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.