Correlation energies beyond the random-phase approximation: ISTLS applied to spherical atoms and ions

Abstract

The inhomogeneous Singwi, Tosi, Land and Sjolander (ISTLS) correlation energy functional of Dobson, Wang and Gould [PRB {\bf 66} 081108(R) (2008)] has proved to be excellent at predicting correlation energies in semi-homogeneous systems, showing promise as a robust `next step' fifth-rung functional by using dynamic correlation to go beyond the limitations of the direct random-phase approximation (dRPA), but with similar numerical scaling with system size. In this work we test the functional on fourteen spherically symmetric, neutral and charged atomic systems and find it gives excellent results (within 2mHa/$e^{-}$ except Be) for the absolute correlation energies of the neutral atoms tested, and good results for the ions (within 4mHa/$e^{-}$). In all cases it performs better than the dRPA. When combined with the previous successes, these new results point to the ISTLS functional being a prime contender for high-accuracy, benchmark DFT correlation energy calculations.

References in corpus (4)

• Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms
• High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
• Linear density response function within the time-dependent exact-exchange approximation
• Collapse of the Electron Gas to Two Dimensions in Density Functional Theory

Cited by in corpus (1)

• Relevance of coordinate and particle-number scaling in density functional theory