Wednesday, February 24, 2010, 11:00 am — Bldg. 735 Conf Rm A
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave calculations for extended systems. We show that this difficulty can be overcome by performing a unitary transformation from Bloch to Maximally Localized Wannier functions in combination with an efficient technique to compute real space Coulomb integrals.
We will also show that this method of constructing exact exchange can be directly applied or expanded for hybrid functional approaches and GW(COHSEX) approximations in which exact exchange is the key ingredient. This method is particularly powerful for nanomaterials whose applications will be demonstrated in semiconductor alloy and water(ice) as typical examples.
Hosted by: Mark Hybertsen
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