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We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Quantum-mechanical van der Waals dispersion interactions play an essential role for both intra-protein and protein-water interactions -- the two main driving forces for the structure and dynamics of proteins in aqueous solution. Typically,…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…
Motivated by the intriguing physics of quasi-2d fermionic systems, such as high-temperature superconducting oxides, layered transition metal chalcogenides or surface or interface systems, the development of many-body computational methods…
The role of interlayer bonds in the two-dimensional (2D) materials "beyond graphene" and so-called van der Waals heterostructures is vital, and understanding the nature of these bonds in terms of strength and type is essential due to a wide…
This study investigates the impact of surface functionalization, oil coating, and oil absorption on droplet impact behavior on textured polydimethylsiloxane(PDMS) substrates. The textured surfaces were fabricated with square micro-posts…
An analytical model for homogenization of Metamaterials (MM) with interacting Metaatoms (MA) is developed based on multipole approach for bulk media. The interaction is assumed to be near field type. i.e. no retardation in lateral direction…
We derive the complete form of the van der Waals dispersion interaction between two infinitely long anisotropic semiconducting/insulating thin cylinders at all separations. The derivation is based on the general theory of dispersion…
Recent investigations have highlighted the failure of a sum of $R^{-6}$ terms to represent the dispersion interaction in parallel metallic, anisotropic, linear or planar nanostructures [J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett.…
A formalism for energy-dependent many-body perturbation theory (MBPT), previously indicated in our recent review articles (Lindgren et al., Phys.Rep. 389,161(2004), Can.J.Phys. 83,183(2005)), is developed in more detail. The formalism…
We present a first-principles description of anisotropic materials characterized by having both weak (dispersion-like) and strong covalent bonds, based on the Adiabatic--Connection Fluctuation--Dissipation Theorem within Density Functional…
Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is possible to study the effects of vdW interactions in systems…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
We study the many-body localization (MBL) transition in an 1D exactly solvable system with long-range hopping and quasiperiodic on-site potential introduced in Phys. Rev. Lett. 131, 186303 (2023). Unlike other disorder or quasiperiodic…
We investigate the applicability of machine learning techniques in studying the finite-size effects associated with many-body physics. These techniques have an emerging presence in many-body theory as they have been used for interpolations,…
A possibility of explaining the light absorption observed to occur under pressure-induced xenon metallization as due to the transition to the superconducting state is analyzed. The mechanism of the van der Waals bonding is discussed.