Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 58: Poster Session III (Solid-liquid interfaces; Scanning probe and other methods; Electronic structure theory; Spin-orbit interaction)

O 58.34: Poster

Mittwoch, 13. März 2013, 18:15–21:45, Poster B1

Numeric atom-centered basis set with valence correlation consistency from H to Ar — •Igor Ying Zhang, Xinguo Ren, Patrick Rinke, Volker Blum, and Matthias Scheffler — Fritz-Haber-Institut der MPG, Berlin

Numeric atom-centered orbitals are appealing for electronic structure theory, particularly density-functional theory (DFT), because the occupied effective single-electron orbitals required to construct the density can be represented by rather efficient, compact, yet transferable NAO basis sets [1]. It is well known, however, that for perturbative approaches beyond DFT (RPA, MP2, GW, etc.) the basis set convergence is much slower. We here present a prescription for numeric atom-centered correlation consistent basis sets, coined NAO-VCC-XZ (X=D,T,Q,5). Like their Gaussian based counterparts [2], these NAO-VCC-XZ basis sets provide a much more systematic convergence to the complete basis set limit, reducing the basis set superposition error and giving rise to extrapolation techniques for total energies,binding energies, etc. The advantage of NAOs over Gaussians is that the shape of basis function tails is not analytically constrained. In practice, we use hydrogen-like basis function tails, and explicitly control their radial extent. This prescription recovers the complete basis set convergence properties of the largest available quantum chemical basis sets for perturbation theory, but with significantly smaller basis sets and numerical efficiency. [1] V. Blum, et al., Comp. Phys. Comm. 180, 2175 (2009); [2] H. Eshuis, F. Furche, J. Chem. Phys. 136, 084105 (2012).