Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

Journal of Chemical Theory and Computation
Daniel GrafChristian Ochsenfeld

Abstract

An efficient minimization of the random phase approximation (RPA) energy with respect to the one-particle density matrix in the atomic orbital space is presented. The problem of imposing full self-consistency on functionals depending on the potential itself is bypassed by approximating the RPA Hamiltonian on the basis of the well-known Hartree-Fock Hamiltonian making our self-consistent RPA method completely parameter-free. It is shown that the new method not only outperforms post-Kohn-Sham RPA in describing noncovalent interactions but also gives accurate dipole moments demonstrating the high quality of the calculated densities. Furthermore, the main drawback of atomic orbital based methods, in increasing the prefactor as compared to their canonical counterparts, is overcome by introducing Cholesky decomposed projectors allowing the use of large basis sets. Exploiting the locality of atomic and/or Cholesky orbitals enables us to present a self-consistent RPA method which shows asymptotically quadratic scaling opening the door for calculations on large molecular systems.

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May 4, 2017·Annual Review of Physical Chemistry·Adam WassermanKieron Burke
Jun 22, 2017·Journal of Chemical Theory and Computation·Jörg Kussmann, Christian Ochsenfeld
Mar 22, 2018·Journal of Chemical Theory and Computation·Diptarka Hait, Martin Head-Gordon
Apr 17, 2018·Journal of Chemical Theory and Computation·Daniel GrafChristian Ochsenfeld
Jan 3, 2019·The Journal of Chemical Physics·Matthias Beuerle, Christian Ochsenfeld

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Citations

Feb 24, 2021·Journal of Chemical Theory and Computation·Jan WilhelmDorothea Golze
Nov 12, 2020·Journal of Chemical Theory and Computation·Arno Förster, Lucas Visscher
Dec 31, 2020·Journal of Chemical Theory and Computation·Felix H BangerterChristian Ochsenfeld
Nov 19, 2019·Journal of Chemical Theory and Computation·Marcin ModrzejewskiJiří Klimeš
Aug 26, 2021·Journal of Chemical Theory and Computation·Viktoria DrontschenkoChristian Ochsenfeld
Apr 25, 2020·Journal of Chemical Theory and Computation·Andrea KreppelChristian Ochsenfeld
Feb 28, 2020·Journal of Chemical Theory and Computation·Brian D NguyenFilipp Furche

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