Material-Specific Optimization of Gaussian Basis Sets against Plane Wave Data

Since in periodic systems, a given element may be present different spatial arrangements displaying vastly physical and chemical properties, an elemental basis set that is independent of properties materials lead to significant simulation inaccuracies. To avoid such lack material specificity within set, we material-specific Gaussian optimization scheme for solids, which simultaneously minimizes the total energy system optimizes band energies when compared reference plane wave calculation while taking care overlap matrix condition number. assess this scheme, compare quality sets generated diamond, graphite, silicon via our method against existing sets. The work has also been tested on systems as MoS2 NiO, yielding improved results.