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Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
December 2024 • Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian Ehlert
The extended tight binding (xTB) family of methods opened many new possibilities in the field of computational chemistry. Within just five years, the GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. The xTB methods provide a robust and efficient way to apply quantum mechanics based approaches for obtaining molecular and solid state geometries, computing free energy corrections or describing no…
Computer Science
Chemistry