The performance of the SCAN+rVV10 functional in modeling the structural properties of liquid water is studied through constant-volume ab initio molecular dynamics simulations with both classical and quantum nuclei. The radial distribution functions are found to be slightly overstructured with respect to experiment, but overall similar to those achieved with the bare SCAN and the rVV10 functionals. From the pressures calculated during the dynamics, it is inferred that the SCAN+rVV10 functional leads to a noticeable overestimation of the density of liquid water.

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

Ambrosio F.;
2017-01-01

Abstract

The performance of the SCAN+rVV10 functional in modeling the structural properties of liquid water is studied through constant-volume ab initio molecular dynamics simulations with both classical and quantum nuclei. The radial distribution functions are found to be slightly overstructured with respect to experiment, but overall similar to those achieved with the bare SCAN and the rVV10 functionals. From the pressures calculated during the dynamics, it is inferred that the SCAN+rVV10 functional leads to a noticeable overestimation of the density of liquid water.
2017
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11563/174200
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