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Iterative diagonalization

Linear-scaling $\Rightarrow$ large systems $\Rightarrow$ large basis sets $\Rightarrow$ iterative diagonalization

Want to minimize the energy w.r.t. the wavefunctions $\{ \psi_i({\bf r}) \}$:

Kinetic energy preconditioning
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M. P. Teter, M. C. Payne and D. C. Allan, Phys. Rev. B 40 12255 (1989)
D. R. Bowler and M. J. Gillan, Comput. Phys. Commun. 112 103 (1998)

Peter D. Haynes 2001-11-09