Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 22: Theoretical methods
O 22.6: Vortrag
Montag, 14. März 2011, 18:30–18:45, WIL C107
Localized resolution of identity for efficient Hartree-Fock exchange, based on numeric atom-centered orbitals — •Jürgen Wieferink, Volker Blum, Xinguo Ren, Patrick Rinke, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
Methods based on an exact exchange operator (EX) are increasingly popular,
but are still restricted to analytical basis functions (e. g. Gaussians)
for medium system sizes. We here introduce a localized
resolution-of-identity approach for the two-electron Coulomb operator, based
on expanding single-particle basis function products separately into
auxiliary atom-centered basis sets that are restricted to two centers. Our
approach produces accurate results for all-electron EX, can be applied both
to analytical and numeric basis functions, requires only
O(N2) intermediate storage and retains a path towards
O(N) EX for large systems. We demonstrate a total-energy
accuracy of <1 meV/atom for systems including Alanine chains and the S22
benchmark molecule set [1], using the numeric atom-centered orbital based
all-electron electronic structure code FHI-aims [2].
[1] P. Jurečka et al., Phys. Chem. Chem. Phys. 8, 1985
(2006).
[2] V. Blum et al., Comput. Phys. Comm. 180, 2175 (2009).