Which DFT functional (KS-DFT, to be more specific) performs best at predicting macroscopic properties (density, surface tension, boiling point, relative permittivity etc.) of molecular liquids (molecular as opposed to ionic liquids or molten metals)? I'm interested in both water and commonly used organic solvents.

Or, alternatively, if there is no definitive answer: Is there at least a set of functionals which are known to perform poorly in that respect, functionals that I should not use?

  • $\begingroup$ Generally, molecular dynamics is used to predict macroscopic properties. Are you thinking about quantum dynamics or do you want to predict those properties from individual quantum calculations? $\endgroup$
    – Raphaël
    Sep 2 '19 at 16:52
  • $\begingroup$ DFA cannot provide macroscopic properties. Without corrections it doesn't even get the interactions between two molecules right (dispersion, hydrogen-bonding, ...). Maybe COSMO-RS is an option for you, it is based on DFA. Otherwise you'll need to go the molecular dynamics route as @Raphaël suggested. $\endgroup$ Sep 3 '19 at 9:16
  • $\begingroup$ Thanks for the comments. To be a bit more specific: I'm looking for something along the lines of this paper, but more comprehensive. researchgate.net/profile/Mark_Tuckerman/publication/… $\endgroup$ Sep 9 '19 at 9:45

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