期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 6, 期 15, 页码 2902-2908出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00901
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资金
- DOE/BES [DE-SC0008938]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- U.S. Department of Energy (DOE) [DE-SC0008938] Funding Source: U.S. Department of Energy (DOE)
We determined the equilibrium density and compressibility of water and ice from first-principles molecular dynamics simulations using gradient-corrected (PBE) and hybrid (PBE0) functionals. Both functionals predicted the density of ice to be larger than that of water, by 15 (PBE) and 35% (PBE0). The PBE0 functional yielded a lower density of both ice and water with respect to PBE, leading to better agreement with experiment for ice but not for liquid water. Approximate inclusion of dispersion interactions on computed molecular-dynamics trajectories led to a substantial improvement of the PBE0 results for the density of liquid water, which, however, resulted to be slightly lower than that of ice.
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