Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 and 400 K. Density-functional theory, paired with a modern exchange-correlation functional (Perdew-Burke-Ernzerhof), provides an excellent agreement for the structural properties and binding …