Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals††Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d
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DOI: 10.1039/c6sc04711d
Abstract: We have used ab initio 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… read more here.
Keywords: meta gga; molecular dynamics; gga functionals; gga ... See more keywords