Open AccessSimulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †
Author(s) -
Hao Hu,
Zhenyu Lu,
Marcus Elstner,
Jan Hermans,
Weitao Yang
Publication year - 2007
Publication title -
carolina digital repository (university of north carolina at chapel hill)
Language(s) - English
DOI - 10.17615/f10f-gw97
Subject(s) - charge (physics) , liquid water , self consistent , state (computer science) , chemical physics , tight binding , charge density , liquid state , materials science , physics , statistical physics , condensed matter physics , thermodynamics , electronic structure , computer science , quantum mechanics , quantum electrodynamics , algorithm