In this work we present our recent advances in the creation of a new exchange–correlation functional approximation for density functional theory that is capable of providing a balanced account of static, dynamic, and strong correlation with a single-determinant representation. This functional also includes dispersion corrections, for across-the-board good accuracy, with a minimal number of optimized parameters. <br/>Our new functional is based on a modification of the KP16 functional form, which in turn is inspired by the Becke’13 and Becke’05 nonlocal correlation schemes. The functional uses 100% (“HF-like”) exact-exchange, together with a minimally-parametrized density-functional correlation term derived from modeling the adiabatic connection for kinetic correlation energy. Dispersion corrections are appropriately included using the XDM method of Becke and Johnson, but a re-parametrization with the popular D3(BJ) method of Grimme will be also presented. <br/>The functional is implemented in a fully self-consistent-field manner, and its parameters are optimized and tested for transferability using the ACCDB database of accurate data that we recently collected. The performance of the functional will be discussed and compared to those of other modern functionals on a broad set of chemical applications, including thermochemistry of systems with single- and multi-reference character, reaction barrier heights, dispersion-dominated interactions, and transition metals.

Minimally parametrized exchange–correlation functional for static, dynamic, and strong correlation, including dispersion corrections

2019 Spring National Meeting

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