Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation

作者：Olsen Thomas^*; Thygesen Kristian S

来源：Physical Review B, 2013, 88(11): 115131.

DOI：10.1103/PhysRevB.88.115131

We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for ab initio calculations of electronic correlation energies in solids and molecules. The method is an extension of the random phase approximation (RPA) derived from time-dependent density functional theory and the adiabatic connection fluctuation-dissipation theorem and contains no fitted parameters. The new kernel is shown to preserve the accurate description of dispersive interactions from RPA while significantly improving the description of short-range correlation in molecules, insulators, and metals. For molecular atomization energies, the rALDA is a factor of 7 better than RPA and a factor of 4 better than the Perdew-Burke-Ernzerhof (PBE) functional when compared to experiments, and a factor of 3 (1.5) better than RPA (PBE) for cohesive energies of solids. For transition metals, the inclusion of full shell semicore states is found to be crucial for both RPA and rALDA calculations and can improve the cohesive energies by up to 0.4 eV. Finally, we discuss straightforward generalizations of the method, which might improve results even further.

• 出版日期2013-9-18