Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water.
J Chem Phys
; 147(21): 216101, 2017 Dec 07.
Article
en En
| MEDLINE
| ID: mdl-29221373
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.
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Colección:
01-internacional
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2017
Tipo del documento:
Article
País de afiliación:
Suiza