Related papers: T-shaped dimer of coronene
In this study, we explore an overdamped system of a dimer in a bistable potential immersed in a heat bath. The monomers interact via the combination of the Lennard-Jones potential and the harmonic potential. We have introduced a short-range…
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example of positronium hydride (PsH) dimer composed of two protons,…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$…
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…
Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals…
We have found that the minimum energy configuration of $N=395$ charges confined in a disk and interacting via the Coulomb potential, reported by Cerkaski et al. in Ref.~\cite{Cerkaski15} is not a global minimum of the total electrostatic…
Interaction-induced charge orders with electronic origin occur as states of spontaneously broken symmetry in several materials platforms. An electronic mechanism for charge order requires an attractive component in the effective charge…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
In order to confirm the strong Van der Waals force in the nucleon-nucleon interaction, it is proposed to measure precisely the angular distribution of the cross section of the low energy ($T_{lab}=20 \sim 30MeV.$) proton-proton scattering.…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
Atomically thin moir\'e materials behave like elastic membranes where at very small twist angles, the van der Waals adhesion energy much exceeds the strain energy. In this ``marginal twist" regime, regions with low adhesion energy expand,…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Interactions and structure of alkanone, or alkanal or dialkyl carbonate + alkane mixtures, or of 2-alkanone+ 2-alkanone, or of ketone + dialkyl carbonate systems have been investigated by means of a set of thermodynamic properties and by…
We derive an effective Hamiltonian that takes into account the quantum nature of phonons and models cooperative Jahn-Teller effect in the adiabatic regime and at strong electron-phonon coupling in one dimension. Our approach involves…
The low energy resonance in the double photoionization of the aromatic hydrocarbons pyrene (C$_{16}$H$_{10}$) and coronene (C$_{24}$H$_{12}$) is investigated theoretically using an approach based on the one-dimension Hubbard model for…
Colloidal particles self assemble into a wide range of structures under external AC electric fields due to induced dipolar interactions [Yethiraj and Van Blaaderen Nature 421 513 (2003)]. As a result of these dipolar interactions, at low…
Damped transverse oscillations of magnetic loops are routinely observed in the solar corona. This phenomenon is interpreted as standing kink magnetohydrodynamic waves, which are damped by resonant absorption owing to plasma inhomogeneity…