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Abstract:
We present an efficient first-principles based method geared towards reliably predicting the structures of solid materials across the periodic table. To this end, we use a density functional theory (DFT) baseline with a compact, near-minimal min+s basis set, yielding low computational costs and memory demands. Since the use of such small basis set leads to systematic errors in chemical bond lengths, we develop a linear pairwise correction (LPC), available for elements Z = 1-86 (excluding the lanthanide series), parameterized for use with the PBE exchange-correlation functional. We demonstrate the reliability of this corrected approach for equilibrium volumes across the periodic table and the transferability to differently coordinated environments and multi-elemental crystals. We examine relative energies, forces and stresses in geometry optimizations and MD simulations.
