Alchemical perturbation density functional theory (APDFT)

Understand

We introduce an orbital free electron density functional approximation based on alchemical perturbation theory.

• Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates of properties of new molecules can be systematically surpassed---at negligible cost.
• The associated energy functional is an approximation to the integrated energy derivative, requiring only perturbed reference electron densities: No self-consistent field equations are necessary to estimate energies and electron densities.
• Electronic ground state properties considered include covalent bonding potentials, atomic forces, as well as dipole and quadropole moments.