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On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481. J Chem Phys. 2013. PMID: 24160528
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimes, D. Alfe, A. Tkatchenko, B. Slater, A. Mic …
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ord …
Ab initio theory and modeling of water.
Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Chen M, et al. Among authors: santra b. Proc Natl Acad Sci U S A. 2017 Oct 10;114(41):10846-10851. doi: 10.1073/pnas.1712499114. Epub 2017 Sep 25. Proc Natl Acad Sci U S A. 2017. PMID: 28973868 Free PMC article.
57 results