Room temperature compressibility and diffusivity of liquid water from first principles
نویسندگان
چکیده
منابع مشابه
Network equilibration and first-principles liquid water.
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD), following the Born-Oppenheimer forces obtained from density-functional theory (DFT). The linear-scaling capability of our method allows the consideration of larger...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4832141