@inproceedings{9606619d58d64bd1bffc306e59cd64f9,
title = "An exchange-based diagnostic for static correlation",
abstract = "We propose here a DFT-based diagnostic for static correlation \%TAEX [TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies for a given HF density are. This and \%TAEcorr[TPSS] are two cost-effective a priori estimates for the adequacy of the importance of static correlation. \%TAEX[TPSS@HF - HF] contains nearly the same information as the earlier A diagnostic, but may be more intuitive to understand. Principal component and variable clustering analyses of a large number of static correlation diagnostics reveal that much of the variation is explained by just two components, and almost all of it by four; these are blocked by four variable clusters (single excitations; correlation entropy; double excitations; pragmatic energetics).",
author = "Martin, \{Jan M.L.\} and Golokesh Santra and Emmanouil Semidalas",
note = "Publisher Copyright: {\textcopyright} 2022 Author(s).; International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021 ; Conference date: 04-09-2021 Through 07-09-2021",
year = "2022",
month = nov,
day = "23",
doi = "10.1063/5.0119280",
language = "الإنجليزيّة",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics",
editor = "Theodore Simos and Charalambos Tsitouras and Zacharoula Kalogiratou and Theodore Monovasilis",
booktitle = "International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021",
address = "الولايات المتّحدة",
}