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

By David Sholl, Janice A Steckel

Demonstrates how somebody in math, technology, and engineering can grasp DFT calculations

Density sensible conception (DFT) is among the most often used computational instruments for learning and predicting the homes of remoted molecules, bulk solids, and fabric interfaces, together with surfaces. even if the theoretical underpinnings of DFT are rather complex, this e-book demonstrates that the fundamental innovations underlying the calculations are uncomplicated sufficient to be understood by way of someone with a heritage in chemistry, physics, engineering, or arithmetic. The authors convey how the common availability of strong DFT codes permits scholars and researchers to use this crucial computational strategy to a vast diversity of primary and utilized difficulties.

Density practical idea: a pragmatic advent deals a concise, easy-to-follow creation to the main options and useful purposes of DFT, targeting plane-wave DFT. The authors have decades of expertise introducing DFT to scholars from various backgrounds. The e-book for this reason deals a number of gains that experience confirmed to be useful in allowing scholars to grasp the topic, together with:

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This conclusion is not surprising since Cu is in reality an fcc metal, but it is pleasing to find that our DFT calculations are in agreement with physical reality. We can also compare our calculated lattice constant with the experimental result. From the curve in Fig. 64 A ˚ and B0 140 GPa for Cu. 62 A GPa. For both quantities, our predictions are very close (although not equal to) the experimental values. 3 HEXAGONAL CLOSE-PACKED MATERIALS It is not hard to understand why many metals favor an fcc crystal structure: there is no packing of hard spheres in space that creates a higher density than the fcc structure.

A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover, Minneola, NY, 1996. D. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, Wiley, New York, 2001. A book that gives a relatively brief overview of band theory is: A. P. Sutton, Electronic Structure of Materials, Oxford University Press, Oxford, UK, 1993. Two traditional sources for a more in-depth view of this topic are: N. W. Ashcroft and N.

The vectors that define the cell volume and the atom positions within the cell are collectively referred to as the supercell, and the definition of a supercell is the most basic input into a DFT calculation. The choices we made above to define a simple cubic supercell are not the only possible choices. For example, we could have defined the supercell as a cube with side length 2a containing four atoms located at (0,0,0), (0,0,a), (0,a,0), and (a,0,0). Repeating this larger volume in space defines a simple cubic structure just as well as the smaller volume we looked at above.

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