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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 …
Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.
Egger DA, Ruiz VG, Saidi WA, Bučko T, Tkatchenko A, Zojer E. Egger DA, et al. Among authors: tkatchenko a. J Phys Chem C Nanomater Interfaces. 2013 Feb 14;117(6):3055-3061. doi: 10.1021/jp309943k. Epub 2013 Jan 8. J Phys Chem C Nanomater Interfaces. 2013. PMID: 23447750 Free PMC article.
Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional.
Ferri N, DiStasio RA Jr, Ambrosetti A, Car R, Tkatchenko A. Ferri N, et al. Among authors: tkatchenko a. Phys Rev Lett. 2015 May 1;114(17):176802. doi: 10.1103/PhysRevLett.114.176802. Epub 2015 Apr 27. Phys Rev Lett. 2015. PMID: 25978248 Free article.
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko …
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this …
194 results