In this poster, we explain a recently developed general density functional for correlation of all strength, including the nondynamic correlation to the strong limit. It contains a single-term density functional model for left-right nondynamic electron correlation based on single-determinant Kohn-Sham density functional theory, with the exchange being full Hartree-Fock. It has two parts for correlation, namely correlation potential part and correlation kinetic part. The former is borrowed from Becke’13 method. For the latter, we proposed a method to model it via adiabatic connection based on physical arguments and some exact conditions for both the weak and strong correlations. It scales the nondynamic correlation potential in real-space depending on the local strength of the correlation. It is the first model of its kind implemented with self-consistent field with efficient computation of Hartree-Fock exchange energy density. The preliminary results show that the model, with only three empirical parameters, recovers the majority of left-right nondynamic/strong correlation upon bond dissociation and performs well for near equilibrium properties such as heats of formation, singlet−triplet energy splittings of diradicals. It also describes well a linear chain of H atoms with many strongly correlated electrons.

Density functional solution for nondynamic and strong correlation

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.