Background Article
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"Iterative minimization techniques for ab
initio total-energy calculations: molecular dynamics and conjugate
gradients", M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias,
and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045-1097
(1992).
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"Pseudopotential Methods in Condensed Matter
Applications", W. E. Pickett, Computer Physics Reports 9, 115 (1989).
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More specialized article: "Linear Scaling
Electronic Structure Methods ", S. Goedecker, Rev.
Mod. Phys. 71, 1085-1123 (1999).
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Lecture 1
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Electrons
in Material Density Function Theory |
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Powerpoint presentation - www
- download - (397 KB PPT) |
More detailed information presented
in lecture: |
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Density
Functional Theory for Electrons in Materials - (360 KB PDF) |
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Pseudopotentials
in Electronic Structure Theory - (145 KB PDF) |
Lecture 2
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Density Functional Theory for Electronics
in Materials |
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Powerpoint presentation - www
- download - (296 KB PPT) |
More detailed information presented
in lecture: |
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Electronic
Bands in Crystals - (206 KB PDF) |
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Iterative
Methods - (198 KB PDF) |
Lecture 3
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Linear Scaling 'Order-N' Methods in
Electronic Structure Theory |
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Powerpoint presentation - www
- download - (2.37 MB PPT) |
Lab Exercises
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Electron bands in crystals: calculations
in a plane wave basis with empirical or model potentials |
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Lab Information
& Instructions |
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Lab Solutions |
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Lab Programs
& Code - (952 KB TAR.GZ) |