dispersioncorrected

Dispersioncorrected refers to computational methods that incorporate an explicit dispersion term to account for van der Waals interactions in quantum chemical and solid-state calculations. Many standard density functional theory (DFT) functionals and other electronic structure methods underestimate long-range dispersion forces, which can lead to errors in binding energies, geometries, and phase stability. Dispersion corrections are typically added as an extra energy term to the base calculation, yielding a total energy E_total = E_base + E_disp.

Common dispersion-corrected schemes include Grimme’s DFT-D2, DFT-D3, and DFT-D4, which add pairwise C6/R^6 terms modulated by a damping function. The Tkatchenko–Scheffler method (TS) makes dispersion coefficients environment-dependent, improving transferability. Many-body dispersion (MBD) approaches go beyond pairwise terms to include collective electronic responses. Nonlocal van der Waals density functionals (vdW-DF, vdW-DF2) embed dispersion interactions directly as a nonlocal correlation term within the functional.

Implementation and use: Dispersion corrections are widely used in chemistry, physics, and materials science to improve predictions for molecular crystals, adsorption on surfaces, and layered materials (such as graphite, graphene, and metal dichalcogenides), as well as weakly bound molecular complexes. The choice of dispersion method depends on the system, required accuracy, and computational resources. While dispersion corrections generally enhance predictive accuracy, users should be mindful of potential double counting and validate methods against appropriate benchmarks for their specific application.