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November/December 2010 (vol. 12 no. 6)
pp. 5-7

This book gives newcomers an entry point for using density functional theory to accurately predict materials properties on a computer.

1. P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas," Phys. Rev. B., vol. 136, no. 3, 1963, pp. 864–871.
2. W. Kohn and L.J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Physics Rev. A, vol. 140, no. 4, 1965, pp. 1133–1138.
3. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Int'l Series Monographs on Chemistry, Oxford Univ. Press, 1989.
4. R.M. Martin, , Electronic Structure: Basic Theory and Practical Methods, Cambridge Univ. Press, 2004.
5. J. Kohanoff, Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods, Cambridge Univ. Press, 2006.

Index Terms:
Density functional theory, materials predictions, scientific computing
Citation:
Steven P. Lewis, "A How-to Guide for Predicting Properties of Materials with DFT," Computing in Science and Engineering, vol. 12, no. 6, pp. 5-7, Nov.-Dec. 2010, doi:10.1109/MCSE.2010.123
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