Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
Keyword(s):
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).
2018 ◽
Vol 20
(36)
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pp. 23717-23725
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2016 ◽
Vol 18
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pp. 6132-6145
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2012 ◽
Vol 8
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pp. 3526-3535
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2012 ◽
Vol 18
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pp. 5612-5619
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1999 ◽
Vol 11
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pp. 5387-5398
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