Dresden 2017 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 12: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I

HL 12.4: Talk

Monday, March 20, 2017, 11:15–11:30, GER 38

Laplace-transformed MP2 with localized Resolution of Identity for molecular and periodic systems — •Arvid Ihrig, Igor Ying Zhang, and Matthias Scheffler — Fritz-Haber-Institut, Berlin, Germany

The self-interaction error is a well-known problem in (semi)local functionals in density-functional theory (DFT) and to a lesser extend also in hybrid functionals. It leads to a quantitatively and sometimes even qualitatively wrong description. One possible remedy is the 2nd order Moller-Plesset perturbation theory (MP2) and the double-hybrid DFT methods based on it. However, the time and memory requirements prevent their routine-usage for large molecular and condensed-matter systems.
In this work we combine our localized Resolution of Identity (RI-LVL) [1] and its favourable memory requirements with the low-order scaling of the Laplace-transformed MP2 (LT-MP2) [2]. Our highly parallelizable LT-MP2 implementation in a numeric atom-centered orbital (NAO) framework allows us to treat both cluster and periodic models in the same computational environment. We demonstrate the accuracy and other features of our implementation for examples of water clusters and TiO₂ surfaces with small absorbed molecules. We furthermore present a way how the distance-dependent integral screening [3] from the Ochsenfeld group can be generalized to periodic systems.
Ihrig et al., New J. Phys. 17, 093020 (2015)
P. Ayala et al., J. Chem. Phys. 110, 3660 (1999)
S. Maurer et al., J. Chem. Phys. 136, 144107 (2012)