A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
Abstract
We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of correlation contributions. The functional is derived by the method of constraint satisfaction, starting from an analytical expression for a real-space spin-resolved correlation hole. The model contains a position-dependent function that controls the range of the interelectronic correlations described by the semilocal functional. With minimal empiricism, this function may be adjusted so that the correlation model blends with a specific dispersion correction describing long-range contributions. For a preliminary assessment, our functional has been combined with the DFT-D3 dispersion correction and full Hartree-Fock (HF)-like exchange. Despite the HF-exchange approximation, its predictions compare favorably with reference interaction energies in an extensive set of non-covalently bound dimers.
Keywords
Cite
@article{arxiv.1405.1466,
title = {A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion},
author = {Marcin Modrzejewski and Michał Lesiuk and Łukasz Rajchel and Małgorzata M. Szczęśniak and Grzegorz Chałasiński},
journal= {arXiv preprint arXiv:1405.1466},
year = {2014}
}