Abstract
Exact (Hartree-Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density-functional theory. 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. The resulting scheme scales linearly with system size. We validate the scheme with representative applications.
- Received 6 December 2008
DOI:https://doi.org/10.1103/PhysRevB.79.085102
©2009 American Physical Society
Synopsis
Low-cost calculations enrich research
Published 9 February 2009
The development of an accurate density functional method that scales linearly with system size will enable the study of large ensembles of atoms.
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