Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas

Bates, Jefferson E.; Laricchia, Savio; Ruzsinszky, Adrienn

doi:10.1103/physrevb.93.045119

Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas

Journal Article · Tue Jan 19 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.93.045119· OSTI ID:1767452

Bates, Jefferson E. ^[1]; Laricchia, Savio ^[2]; Ruzsinszky, Adrienn ^[2]

Temple Univ., Philadelphia, PA (United States); OSTI
Temple Univ., Philadelphia, PA (United States)

In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free and exact for two-electron systems in the high-density limit. By tuning a free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy, we obtain a nonlocal, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. Using wave-vector symmetrization for the kernel, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and nonmetallic systems. Further, the comparison of ACFD structural properties with experiment is also shown to be limited by the choice of norm-conserving pseudopotential.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010499; SC0012575

OSTI ID:: 1767452

Alternate ID(s):: OSTI ID: 1235640

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 4 Vol. 93; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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