Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Abstract

We have used <italic>ab initio</italic> molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm⁻³ or 1 atm).