Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradi...

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Veröffentlicht in:The Journal of chemical physics 2020-07, Vol.153 (4), p.044114-044114
Hauptverfasser: Yao, Yi, Kanai, Yosuke
Format: Artikel
Sprache:eng
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