We investigate the interplay {between|in between|among|amongst|involving} functional-driven and density-driven errors in {different|various|distinct|diverse|unique|distinctive} density functional theory (DFT) approximations, {and the|and also the|as well as the|along with the|plus the} implications {of these|of those} errors for simulations of water with DFT-based data-driven many-body potentials. {Specifically|Particularly|Especially}, we quantify density-driven errors in two {widely|extensively|broadly} {used|utilized|employed|utilised|applied|made use of} dispersion-corrected functionals derived {within the|inside the} generalized gradient approximation (GGA), namely BLYP-D3 and revPBE-D3, and two {modern|contemporary|modern day} meta-GGA functionals, namely SCAN and B97M-rV. The effects of functional-driven and density-driven errors {on the|around the} interaction energies are assessed for the water clusters {of the|from the|in the|on the|with the|of your} BEGDB dataset. {Further|Additional} insight {into the|in to the} nature of functional-driven errors is gained from applying the {absolutely|completely|totally|definitely|certainly} localized molecular orbital {energy|power} decomposition {analysis|evaluation} (ALMO- EDA) {to the|towards the|for the} interaction energies, which demonstrates that functional-driven errors are strongly correlated {with the|using the|with all the|together with the} nature {of the|from the|in the|on the|with the|of your} interactions. We {discuss|talk about|go over} {cases|instances|circumstances|situations} {where|exactly where} density-corrected DFT (DC-DFT) models {display|show} {higher|greater|larger} accuracy than the original DFT models, and {cases|instances|circumstances|situations} {where|exactly where} {reducing|decreasing|lowering|minimizing} the density-driven errors {leads to|results in} {larger|bigger} deviations {from the|in the} reference energies {due to|because of|as a result of|on account of|resulting from|as a consequence of} the presence of {large|big|huge|massive|substantial|significant} functional-driven errors. {Finally|Lastly|Ultimately}, molecular dynamics simulations are performed with data-driven many-body potentials derived from DFT and DC-DFT {data|information} to {determine|figure out|decide|establish|ascertain|identify} the {effect|impact} that minimizing density-driven errors has {on the|around the} description of liquid water. {Besides|In addition to|Apart from} rationalizing the {performance|overall performance|efficiency|functionality} of {widely|extensively|broadly} {used|utilized|employed|utilised|applied|made use of} DFT models of water, we {believe|think} that our findings unveil {fundamental|basic} relations {between|in between|among|amongst|involving} the shortcomings of some {common|typical|frequent|widespread|prevalent|popular} DFT approximations {and the|and also the|as well as the|along with the|plus the} {requirements|specifications|needs} for {accurate|correct|precise} descriptions of molecular interactions, {which will|that will} {aid|help} the {development|improvement} of a {consistent|constant}, DFT-based framework for data-driven simulations of condensed-phase systems. 2-(1H-Pyrazol-3-yl)propan-2-ol Order 2-Chloro-4-methylpyrimidin-5-amine Formula PMID:24268253
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