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Alexandre Tkatchenko
Researcher at University of Luxembourg
Publications - 298
Citations - 36119
Alexandre Tkatchenko is an academic researcher from University of Luxembourg. The author has contributed to research in topics: van der Waals force & Density functional theory. The author has an hindex of 77, co-authored 271 publications receiving 26863 citations. Previous affiliations of Alexandre Tkatchenko include Max Planck Society & Rafael Advanced Defense Systems.
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Journal Article
Quantitative prediction of optical absorption in molecular solids using an optimally tuned screened range-separated hybrid functional
Arun K. Manna,Sivan Refaely-Abramson,Anthony M. Reilly,Alexandre Tkatchenko,Jeffrey B. Neaton,Leeor Kronik +5 more
TL;DR: In this paper, the authors show that fundamental gaps and optical spectra of molecular solids can be predicted quantitatively and nonempirically within the framework of time-dependent density functional theory (TDDFT) using the recently developed optimally tuned screened range-separated hybrid (OT-SRSH) functional approach.
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Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms.
TL;DR: In this paper, an elementary derivation that accurately predicts the electronic polarizability of atoms A from their geometric van-der-Waals (vdW) radius RvdW and the fine-structure constant α through the compact formula A = (4πe0/a04) × α4/3RvdW7, where e0 is the permittivity of free space and a 0 is the Bohr radius.
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Van der Waals Dispersion Interactions in Molecular Materials: Beyond Pairwise Additivity
TL;DR: In this paper, the authors focus on recent developments and applications of methods that can capture collective and many-body effects in van der Waals (vdW) interactions and demonstrate both the need for and usefulness of explicit manybody treatments for obtaining qualitative and quantitative accuracy for modelling molecular materials.
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Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles.
Ido Azuri,Anna Hirsch,Anthony M. Reilly,Alexandre Tkatchenko,Shai Kendler,Oded Hod,Leeor Kronik +6 more
TL;DR: A computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene shows good agreement with experimental data when using density functional theory that includes Tkatchenko–Scheffler pair-wise dispersion interactions, and shows that intramolecular contributions primarily involve the nitro and methyl groups.
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Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework
TL;DR: The findings indicate that many-body electronic correlations can substantially stabilize polarizable materials, providing a novel mechanism for tuning the properties of nanomaterials with intricate structural motifs.