vdW-DF-ahcx: a range-separated van der Waals density functional hybrid

Abstract

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 [PRL $\text{77}$, 3865 (1996)], for example, as implemented in the HSE design [JPC $\text{118}$, 8207 (2003)]. Here we define a RSH extension to the van der Waals density functional (vdW-DF) method [ROPP $\text{78}$, 066501 (2015)], launching vdW-DF-ahcx. We use an analytical-hole (AH) framework [JCP $\text{128}$, 194105 (2008)] to characterize the GGA-type exchange in the vdW-DF-cx version [PRB $\text{89}$, 075148 (2014)], isolate the short-ranged exchange component, and define the new RSH. 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.

27 pages, 8 figures

References in corpus (21)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
• van der Waals forces in density functional theory: The vdW-DF method
• Van der Waals interactions in DFT made easy by Wannier functions
• Next-generation non-local van der Waals density functional
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
• Gedanken Densities and Exact Constraints in Density Functional Theory
• Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• A van der Waals density functional for solids
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional
• Interpretation of van der Waals density functionals
• Influence of van der Waals forces on the adsorption structure of benzene on silicon
• Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material
• A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth

Cited by in corpus (1)

• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces