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Quartic scaling MP2 for solids

Autor(en)
Tobias Schäfer, Benjamin Ramberger, Georg Kresse
Abstrakt

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Moller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O(N-4), with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

Organisation(en)
Computergestützte Materialphysik
Journal
Journal of Chemical Physics
Band
146
Anzahl der Seiten
11
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.4976937
Publikationsdatum
03-2017
Peer-reviewed
Ja
ÖFOS 2012
103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik
Schlagwörter
ASJC Scopus Sachgebiete
Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/e6023a1e-81a1-4722-afb0-ac9ee0c04143