dispersionkorreksjonene
Dispersionkorreksjonene refer to mathematical adjustments applied to quantum‑chemical calculations to account for van der Waals or dispersion forces, which are not adequately described by many standard electronic‑structure methods. In density functional theory (DFT), local or semi‑local exchange‑correlation functionals often underestimate long‑range correlation effects; dispersionkorreksjonene augment the Hamiltonian with an additional term that captures induced dipole–induced dipole interactions.
There are several families of these corrections. Empirical pairwise schemes, often called DFT‑D, add a summed
These corrections are especially important for modeling molecular crystals, biomolecular assemblies, and layered materials where dispersion
In practice, the inclusion of dispersionkorreksjonene can change predicted geometries, binding energies, and reaction barriers by