The random phase approximation (RPA) is an advanced density functional theory (DFT) method that overcomes many shortcomings of traditional DFT approximations. RPA is self-interaction free, naturally incorporates van der Waals and London dispersion forces, and contains no fitted parameters, but it is generally more computationally expensive than other DFT methods such as PBE or B3LYP. In order to reduce the computational cost of RPA calculations, range-separated RPA was introduced in order to avoid the need for large basis sets to reach convergence. Here we explore the application of range-separated RPA to several bulk face centered cubic materials. Convergence of the lattice constants are studied with respect to the basis set size, as well as with respect to changes in the range-separation distance scale. We compare our range-separated RPA results to benchmark theoretical results and to experimental data when available. Range-separated RPA results are close to RPA, PBE, and experimental results for lattice constants on average, though range-separated RPA is less systematic than the full RPA.

Structural properties of FCC materials from a range-separated random phase approximation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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