Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 55: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II
O 55.5: Talk
Wednesday, March 9, 2016, 11:30–11:45, H24
Laplace-transformed MP2 with localized Resolution of Identity -efficient in-memory MP2 for large systems — •Arvid Conrad Ihrig1, Patrick Rinke2, Igor Ying Zhang1, and Matthias Scheffler1 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — 2Aalto University, Helsinki, Finland
A well-known problem in local and semi-local density functional approximations
and to a lesser extend also in hybrid functionals is the
one-electron self-interaction error, which can lead to a qualitatively wrong
description for applications like charge-transfer systems.
One possible remedy is the 2nd order Møller-Plesset perturbation theory (MP2),
which does not suffer from this error.
However, the time and memory requirements for MP2 prevent it routine-use for
large molecular and periodic systems.
The Laplace-transformed MP2 (LT-MP2) [1] can significantly reduce the
computational time, but requires the usage of intermediate variables
stored on disk, resulting in an inefficient usage of computational resources.
In this work we combine the LT-MP2 with our localized Resolution of Identity
(RI-LVL) [2] approach to eliminate the disk-storage bottleneck and fully exploit
massive parallelization strategies.
RI-LVL expands the basis function pairs in the electron repulsion
integrals in local auxiliary basis sets.
For the example of water clusters, we demonstrate the favourable memory scaling
(at worst N2) of our new MP2 implementation, which facilitates
the in-memory calculation of large systems at high accuracies.
P. Ayala et al., J. Chem. Phys. 110, 3660 (1999)
Ihrig et al., New J. Phys. 17, 093020 (2015)