Performance and Usage of the RPA based Functional

We have derived a novel local density-functional for electronic-structure calculations within the density functional theory (DFT). This functional was derived by analyzing the structure of the standard perturbative expansion of the correlation energy of the interacting uniform electron gas. Then, the expansion is partially re-summed and reorganized as a self-consistent series in powers of a renormalized electron-electron interaction vertex based on the screened frequency-momentum dependent dielectric matrix given by the well-known random-phase approximation (RPA). Here, we discuss how we benchmarked the performance of this RPA based functional (RPAF) using the Quantum ESPRESSO package to calculate the equilibrium atomic distances and bulk moduli of an extended list of materials and by comparing the results to those obtained with other well-known LDA functionals. We demonstrate that the RPAF yields an overall better performance. We also discuss that we made available for general use the RPAF source code and we have generated and made available the pseudopotentials corresponding to all the elements.