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Transport properties of molecular junctions are notoriously expensive tocalculate with ab initio methods, primarily due to the semi-infiniteelectrodes. This has led to the introduction of different approximation schemesfor the electrodes. For the most popular metals used in experiments, such asgold, the wide-band limit (WBL) is a particularly efficient choice. In thispaper we investigate the performance of different WBL schemes relative to moresophisticated approaches including the fully self-consistent non-equilibriumGreen's function (NEGF) method. We find reasonably good agreement between allschemes for systems in which the molecule (and not the metal-moleculeinterface) dominates the transport properties. Moreover, our implementation ofthe WBL requires negligible computational effort compared to the ground stateDFT calculation of a molecular junction. We also present a new approximate butefficient scheme for calculating transport with a finite bias. Provided thevoltage drop occurs primarily inside the molecule, this method provides resultsin reasonable agreement with fully self-consistent calculations.

Applicability of the Wide-Band Limit in DFT-Based Molecular Transport Calculations