Accurately reproducing the structure of liquid water with ab initio molecular dynamics (AIMD) simulation {is a|is really a|is actually a|can be a|is often a|is usually a} {crucial|essential|vital|critical|important} {first|initial|very first|1st|initially} step {on the|around the} path towards accurately predicting the properties of liquid {solutions|options} {without|with out|without having|with no|devoid of|without the need of} relying on experiment. Density functional theory (DFT) is {normally|usually|typically|generally|commonly|ordinarily} {used|utilized|employed|utilised|applied|made use of} to approximate the forces in these simulations. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, no DFT functional has been shown {to give|to provide|to offer} an {entirely|completely|totally} satisfactory description {of the|from the|in the|on the|with the|of your} structure of liquid water. {Here|Right here}, I propose a {simple|easy|straightforward|basic|uncomplicated|very simple} correction {to the|towards the|for the} strongly constrained and appropriately normalised (SCAN) DFT functional, that corrects the strength {of the|from the|in the|on the|with the|of your} hydrogen bonding interaction {with a|having a|using a} {simple|easy|straightforward|basic|uncomplicated|very simple} exponential {potential|possible|prospective} fitted to dimer {energy|power} calculations. The resulting SCAN-CH functional {provides|offers|gives|supplies|delivers} {an excellent|a great|a superb|a fantastic} description {of the|from the|in the|on the|with the|of your} structure of liquid water. {Long|Lengthy|Extended} time scale NPT simulations are enabled by {the use of|the usage of} neural network potentials, which demonstrate that the simulations are {well|nicely|effectively|properly} converged and that the density of water {is also|can also be} {more|much more|a lot more|far more|additional|extra} accurately reproduced with this {method|technique|approach|strategy|system|process}. 1-Bromo-2,3-dichloro-5-fluorobenzene manufacturer 2055840-60-1 Formula PMID:24282960
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