Equation of state of water based on the SCAN meta-GGA density functional

Based on the newly developed SCAN meta-GGA and the widely used PBE-GGA functionals, ab initio molecular dynamics are performed on water. It is proved that, although the SCAN meta-GGA is not as good as the TIP4P/2005 model potential in describing the equation of state of water, it is much better than...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-02, Vol.22 (8), p.4626-4631
Hauptverfasser:	Zhao, Gang, Shi, Shuyi, Xie, Huijuan, Xu, Qiushuang, Ding, Mingcui, Zhao, Xuguang, Yan, Jinliang, Wang, Dehua
Format:	Artikel
Sprache:	eng
Schlagworte:	Density Equations of state Molecular dynamics Neural networks
Online-Zugang:	Volltext
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