Background Article


"Iterative minimization techniques for ab
initio totalenergy 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, 10451097
(1992).


"Pseudopotential Methods in Condensed Matter
Applications", W. E. Pickett, Computer Physics Reports 9, 115 (1989).


More specialized article: "Linear Scaling
Electronic Structure Methods ", S. Goedecker, Rev.
Mod. Phys. 71, 10851123 (1999).

Lecture 1

Electrons
in Material Density Function Theory 

Powerpoint presentation  www
 download  (397 KB PPT) 
More detailed information presented
in lecture: 

Density
Functional Theory for Electrons in Materials  (360 KB PDF) 

Pseudopotentials
in Electronic Structure Theory  (145 KB PDF) 
Lecture 2

Density Functional Theory for Electronics
in Materials 

Powerpoint presentation  www
 download  (296 KB PPT) 
More detailed information presented
in lecture: 

Electronic
Bands in Crystals  (206 KB PDF) 

Iterative
Methods  (198 KB PDF) 
Lecture 3

Linear Scaling 'OrderN' Methods in
Electronic Structure Theory 

Powerpoint presentation  www
 download  (2.37 MB PPT) 
Lab Exercises

Electron bands in crystals: calculations
in a plane wave basis with empirical or model potentials 

Lab Information
& Instructions 

Lab Solutions 

Lab Programs
& Code  (952 KB TAR.GZ) 