Extensions of the traditional linear scaling concepts

Stefan Goedecker
CEA DRFMC/SP2M
Lab. de Simulation Atomis

Three extensions of the traditional linear scaling concepts
will be discussed:
1) How to improve the sparsity of the density matrix
in the independent particle context by taking advantage
of Fourier space localization properties in addition
to the real space localization properties.
2) How to construct localized Wannier like functions
in the many body context of truly interacting electrons
3) How to do linear scaling geometry optimizations of the
positions of the atoms in large bulk like systems.

Presentation (PDF File)

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