Low Scaling Algorithms for the Random Phase Approximation
- Author(s)
- Merzuk Kaltak, Jiri Klimes, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Journal of Chemical Theory and Computation
- Volume
- 10
- Pages
- 2498-2507
- No. of pages
- 10
- ISSN
- 1549-9618
- DOI
- https://doi.org/10.1021/ct5001268
- Publication date
- 06-2014
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Computer Science Applications, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/5560e2fa-09e6-4d9f-ac0e-3a99963bb1ec