Two exchange-correlation functionals compared for first-principles liquid water
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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The accurate description of the thermodynamic and dynamical properties of liquid water from first-principles is a very important challenge to the theoretical community. This represents not only a critical test of the predictive capabilities of first-principles methods, but it will also shed light into the microscopic properties of such an important substance. Density Functional Theory, the main...
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ژورنال
عنوان ژورنال: Molecular Simulation
سال: 2005
ISSN: 0892-7022,1029-0435
DOI: 10.1080/08927020500066726