Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional

Abstract

We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)] and applied it to nonmagnetic and magnetic molecular crystals under ambient condition. We found that the cell parameters of the molecular crystals obtained with vdW-DF show an overall improvement compared with those obtained using local density and generalized gradient approximations. In particular, the original vdW-DF with GC gives the equilibrium structural parameters of solid oxygen in the α-phase, which are in good agreement with the experiment.

22 pages, 5 figures

References in corpus (5)

• 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
• Van der Waals interactions in DFT made easy by Wannier functions
• Theoretical calculations for solid oxygen under high pressure

Cited by in corpus (1)

• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)