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Collective many-body van der Waals interactions in molecular systems.
DiStasio RA Jr, von Lilienfeld OA, Tkatchenko A. DiStasio RA Jr, et al. Among authors: tkatchenko a. Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14791-5. doi: 10.1073/pnas.1208121109. Epub 2012 Aug 24. Proc Natl Acad Sci U S A. 2012. PMID: 22923693 Free PMC article.
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 …
Many-body dispersion interactions in molecular crystal polymorphism.
Marom N, DiStasio RA Jr, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A. Marom N, et al. Among authors: tkatchenko a. Angew Chem Int Ed Engl. 2013 Jun 24;52(26):6629-32. doi: 10.1002/anie.201301938. Epub 2013 May 16. Angew Chem Int Ed Engl. 2013. PMID: 23681762 No abstract available.
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals.
Reilly AM, Tkatchenko A. Reilly AM, et al. Among authors: tkatchenko a. J Chem Phys. 2013 Jul 14;139(2):024705. doi: 10.1063/1.4812819. J Chem Phys. 2013. PMID: 23862957
M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013)], with a larger database of 23 molecular crystals. ...When the vibrational and exact-exchange contributions are coupled with a many-body approach to dispersion, DFT yields a mean a …
M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013)], with a larger database of 23 molecular crystals. ... …
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 …
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.
Carrasco J, Liu W, Michaelides A, Tkatchenko A. Carrasco J, et al. Among authors: tkatchenko a. J Chem Phys. 2014 Feb 28;140(8):084704. doi: 10.1063/1.4866175. J Chem Phys. 2014. PMID: 24588188 Free article.
Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functionals [J. ...Here we have used these two approaches to compute benzene adsorption on a range of close-packed (111) surfaces upon which it …
Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functional …
206 results