Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 6: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I
O 6.4: Vortrag
Montag, 20. März 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)