Insights into the spurious long-range nature of local rs-dependent non-local exchange-correlation kernels

Lu, Deyu

doi:10.1063/1.4960381

Title: Insights into the spurious long-range nature of local rs-dependent non-local exchange-correlation kernels

Journal Article · Fri Aug 05 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4960381· OSTI ID:1303020

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials

A systematic route to go beyond the exact exchange plus random phase approximation (RPA) is to include a physical exchange-correlation kernel in the adiabatic-connection fluctuation-dissipation theorem. Previously, [D. Lu, J. Chem. Phys. 140, 18A520 (2014)], we found that non-local kernels with a screening length depending on the local Wigner-Seitz radius, r_s(r), suffer an error associated with a spurious long-range repulsion in van der Waals bounded systems, which deteriorates the binding energy curve as compared to RPA. Here, we analyze the source of the error and propose to replace r_s(r) by a global, average r_s in the kernel. Exemplary studies with the Corradini, del Sole, Onida, and Palummo kernel show that while this change does not affect the already outstanding performance in crystalline solids, using an average r_s significantly reduces the spurious long-range tail in the exchange-correlation kernel in van der Waals bounded systems. Finally, when this method is combined with further corrections using local dielectric response theory, the binding energy of the Kr dimer is improved three times as compared to RPA.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC00112704; AC02-05CH11231; SC0012704

OSTI ID:: 1303020

Alternate ID(s):: OSTI ID: 1283417

Report Number(s):: BNL-112515-2016-JA; JCPSA6; R&D Project: 16068; KC0403020

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 5; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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