RADE: A Robust Approximate Density-Functional Expansion Method

Density functional theory (DFT) has become an extensively and successfully used tool in the studies of molecules and materials. However, DFT remains computationally expensive, especially for molecular systems comprising a few hundred atoms. Here, we present a Robust Approximate Density-functional Expansion (RADE) method, devised to substantially reduce the computational cost of conventional DFT. RADE can be implemented fully non-empirically as an efficient first-principles electronic structure method. Preliminary results for molecules containing elements H, C, N, and O indicate that this method can in general reproduce well the results from conventional DFT calculations.