Austin M. Wallace

Energy decomposition of dispersion-corrected density functional theory (DFT-D3 and DFT-D4) in terms of symmetry-adapted perturbation theory components.

Symmetry-adapted perturbation theory based on density functional theory [SAPT(DFT)] improves the electrostatic, exchange, and induction components compared to Hartree-Fock-based SAPT. However, the dispersion component of SAPT(DFT) converges slowly with the basis set and is a major computational bottleneck due to the re...