Reducing density-driven error without exact exchange.

Abstract

The errors in density functional theory (DFT) calculations can be decomposed into contributions from the exchange-correlation density functional approximation (DFA), and contributions from the approximate electron density generated by that DFA. Standard "semilocal" DFAs have large density-driven delocalization errors for dissociating bonds, radical… (More)
DOI: 10.1039/c6cp08108h

Topics

Cite this paper

@article{Janesko2017ReducingDE, title={Reducing density-driven error without exact exchange.}, author={Benjamin G. Janesko}, journal={Physical chemistry chemical physics : PCCP}, year={2017}, volume={19 6}, pages={4793-4801} }