VdW-DF-ahcx: A range-separated van der Waals density functional hybrid
Artikel i vetenskaplig tidskrift, 2022

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.

van der Waals

molecular benchmarks

noble-metal adsorption

range-separated hybrid density functional theory

bulk testing

vdW-DF method

Författare

Vivekanand Shukla

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Yang Jiao

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Carl Mikael Frostenson

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 34 2 025902

Ämneskategorier

Annan kemi

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1088/1361-648X/ac2ad2

PubMed

34584024

Mer information

Senast uppdaterat

2021-11-17