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… Click to show full 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 ambient conditions (298 K, and 1 g cm–3 or 1 atm).
Keywords:
meta gga;
molecular dynamics;
gga functionals;
gga;
initio molecular
Journal Title: Chemical Science
Year Published: 2017
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Journal Title: Chemical Science
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!