Low Scaling Algorithms for the Random Phase Approximation

Autor(en)

Merzuk Kaltak, Jiri Klimes, Georg Kresse

Abstrakt

In this paper, we determine efficient imaginary frequency and imaginary time grids for second-order Møller–Plesset (MP) perturbation theory. The least-squares and Minimax quadratures are compared for periodic systems, finding that the Minimax quadrature performs slightly better for the considered materials. We show that the imaginary frequency grids developed for second order also perform well for the correlation energy in the direct random phase approximation. Furthermore, we show that the polarizabilities on the imaginary time axis can be Fourier-transformed to the imaginary frequency domain, since the time and frequency Minimax grids are dual to each other. The same duality is observed for the least-squares grids. The transformation from imaginary time to imaginary frequency allows one to reduce the time complexity to cubic (in system size), so that random phase approximation (RPA) correlation energies become accessible for large systems.

Organisation(en)

Computergestützte Materialphysik

Journal

Journal of Chemical Theory and Computation

Band

10

Seiten

2498-2507

Anzahl der Seiten

10

ISSN

1549-9618

DOI

https://doi.org/10.1021/ct5001268

Publikationsdatum

06-2014

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Computer Science Applications, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5560e2fa-09e6-4d9f-ac0e-3a99963bb1ec