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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. Among authors: tkatchenko a. 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 …
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six pro …
Van der Waals interactions in ionic and semiconductor solids.
Zhang GX, Tkatchenko A, Paier J, Appel H, Scheffler M. Zhang GX, et al. Among authors: tkatchenko a. Phys Rev Lett. 2011 Dec 9;107(24):245501. doi: 10.1103/PhysRevLett.107.245501. Epub 2011 Dec 5. Phys Rev Lett. 2011. PMID: 22243011
Accurate and efficient method for many-body van der Waals interactions.
Tkatchenko A, DiStasio RA Jr, Car R, Scheffler M. Tkatchenko A, et al. Phys Rev Lett. 2012 Jun 8;108(23):236402. doi: 10.1103/PhysRevLett.108.236402. Epub 2012 Jun 7. Phys Rev Lett. 2012. PMID: 23003978 Free article.
This leads to a seamless description of polarization and depolarization for the polarizability tensor of molecules and solids. The screened long-range many-body vdW energy is obtained from the solution of the Schrodinger equation for a system of coupled oscillators. …
This leads to a seamless description of polarization and depolarization for the polarizability tensor of molecules and solids. The sc …
208 results