Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder.

ABSTRACT: The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, with a special focus on the performance of all the later generation Minnesota functionals. Findings are contextualized within the current knowledge on DFT for describing bulk water under ambient conditions and compared to experimental data. We find that, contrary to the prevalent idea that local and semilocal functionals overstructure water and underestimate dynamical properties, M06-L, revM06-L, and M11-L understructure water, while MN12-L and MN15-L overdistance water molecules due to weak cohesive effects. This can be attributed to

SUBMITTER: Villard J 

PROVIDER: S-EPMC10952088 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature