paper

Introducing screening in one-body density matrix functionals: impact on the Extended Koopmans' Theorem's charged excitations of model systems

arXiv:2202.04946 · doi:10.1103/PhysRevB.105.235123

Abstract

In this work we get insight into the impact of reduced density matrix functionals on the quality of removal/addition energies obtained using the Extended Koopmans' Theorem (EKT). Within reduced density matrix functional theory (RDMFT) the EKT approach reduces to a matrix diagonalization, whose ingredients are the one- and two-body reduced density matrices. A striking feature of the EKT within RDMFT is that it opens a band gap, although too large, in strongly correlated materials, which are a challenge for state-of-the-art methods such as GW . Using the one-dimensional Hubbard model and the homogeneous electron gas as test cases, we find that: i) with exact or very accurate density matrices the EKT systematically overestimates the band gap in the Hubbard model and the bandwidth in the homogeneous electron gas; ii) with approximate density matrices, instead, the EKT can benefit from error cancellation. In particular we test a new approximation which combines RPA screening with the Power functional (PF) approximation to the two-body reduced density matrix introduced by Sharma et al. [Phys. Rev. B 78, 201103(R) (2008)]. An important feature of this approximation is that it reduces the EKT band gap in the studied models; it can hence be a promising approximation for correcting the EKT band-gap overestimation in strongly correlated materials.

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