Benchmarking of computational approaches for fast screening of lithium ion battery electrolyte solvents

Highlights: • We performed benchmarking calculation for fast screening LIB electrolyte solvents. • PM3 Hamiltonian is suggested for the merit of rapid calculation of SEM. • VWN/DNP+ combination is proper for the accurate calculation using DFT. Electrolyte solvents play an important role in lithium-ion batteries. Hence, investigation of the solvent is key to improving battery functionality. We performed benchmark calculations to suggest the best conditions for rapid screening of electrolyte candidates using semi-empirical (SEM) calculations and density functional theory (DFT). A wide selection of Hamiltonians, DFT levels, and basis sets were used for this benchmarking with typical electrolyte solvents. The most efficient condition for reducing computational costs and time is VWN/DNP+ for DFT levels and PM3 for SEM Hamiltonians.