Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 34, Issue 2, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac2ad2
Keywords
van der Waals; vdW-DF method; molecular benchmarks; bulk testing; noble-metal adsorption; range-separated hybrid; density functional theory
Categories
Funding
- Swedish Research Council (VR) [2014-4310, 2018-03964]
- Swedish Foundation for Strategic research (SSF) [IMF17-0324]
- Sweden's InnovationAgency (Vinnova) [2020-05179]
- Chalmers Area-of-Advance-Materials & Production theory activities
- Swedish National Infrastructure for Computing (SNIC) [SNIC2019-2-19, SNIC 2020-3-13]
- Chalmers Center for Computing, Science and Engineering (C3SE)
- Swedish Research Council [2018-03964] Funding Source: Swedish Research Council
- Vinnova [2018-03964] Funding Source: Vinnova
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Hybrid density functionals use a fraction of a generalized-gradient approximation (GGA) exchange description combined with a Fock-exchange component. Range-separated hybrids (RSHs) screen the Fock-exchange component effectively, allowing for characterizations of metals and adsorption at metal surfaces. The vdW-DF-ahcx method, which is an analytical-hole consistent-exchange RSH extension to the vdW-DF method, shows comparable performance to HSE for bulk and noble-metal surface properties.
Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the Fock-exchange component and thus open the door for characterizations of metals and adsorption at metal surfaces. The RSHs are traditionally based on a robust GGA, such as PBE (Perdew J P et al 1996 Phys. Rev. Lett. 77 3865), for example, as implemented in the HSE design (Heyd J et al 2003 J. Chem. Phys. 118 8207). Here we define an analytical-hole (Henderson T M et al 2008 J. Chem. Phys. 128 194105) consistent-exchange RSH extension to the van der Waals density functional (vdW-DF) method (Berland K et al 2015 Rep. Prog. Phys. 78 066501), launching vdW-DF-ahcx. We characterize the GGA-type exchange in the vdW-DF-cx version (Berland K and Hyldgaard P 2014 Phys. Rev. B 89 035412), isolate the short-ranged exchange component, and define the new vdW-DF hybrid. We find that the performance vdW-DF-ahcx compares favorably to (dispersion-corrected) HSE for descriptions of bulk (broad molecular) properties. We also find that it provides accurate descriptions of noble-metal surface properties, including CO adsorption.
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