Testing several recent van der Waals density functionals for layered structures

Abstract

Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the lattice constants against experimental data and the interlayer binding energies against reference data from the random-phase approximation (RPA). The investigated functionals tend to give interlayer binding energies higher than the RPA benchmark, and the overall performance for lattice constants is good. The exchange functionals optB86b and cx13 paired with the original vdW-DF and the B86R functional paired with vdW-DF2 are found to give particularly good results for equilibrium geometries.

Accepted for publication in Journal of Chemical Physics

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Are we van der Waals ready?
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• A van der Waals density functional for solids
• Accurate Ground State Energies of Solids and Molecules from Time Dependent Density Functional Theory

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