相关论文: Efficient snap-to-contact computations for van der…

We construct models of many-particle quantum graphs with singular two-particle contact interactions, which can be either hardcore- or delta-interactions. Self-adjoint realisations of the two-particle Laplacian including such interactions…

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…

A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…

A mesh-free approach for modelling beam-wall interactions in particle accelerators is proposed. The key idea of our method is to use a deep neural network as a surrogate for the solution to a set of partial differential equations involving…

We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…

The large variety of 2D materials and their co-integration in van der Waals (vdW) heterostructures enable innovative device engineering. In addition, their atomically-thin nature promotes the design of artificial materials by proximity…

We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated…

The penetrable-sphere model has been introduced in the literature to describe the peculiar thermodynamic behavior of some colloidal systems. In this model the interaction potential is $\phi(r)=\epsilon>0$ if the two spheres are overlapped…

In many spinning processes, as for example in dry spinning, solvent evaporates out of the spun jets and leads to thinning and solidification of the produced fibers. Such production processes are significantly driven by the interaction of…

Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By…

Motivated by recent experiments realizing correlated phenomena and superconductivity in 2D van der Waals devices, we consider the general problem of whether correlation effects may be enhanced by modifying band structure while keeping a…

We investigated the electronic and optoelectronic properties of vertical van der Waals heterostructure photodetectors using layered p type GaSe and n type InSe, with graphene as the transparent electrodes. Not only the photocurrent peaks…

Optical dynamics in van der Waals heterobilayers is of fundamental scientific and practical interest. Based on a time-dependent adiabatic GW approach, we discover a new many-electron (excitonic) channel for converting photoexcited…

We obtained new nonrelativistic expression for the dynamical van der Waals atom -surface interaction energy of very convenient form for different applications. It is shown that classical result (Ferrell and Ritchie, 1980) holds only for a…

The effective action for the interacting massive scalar field in curved space-time is derived using the heat-kernel method. Starting from this effective action, we establish a smooth quadratic form of the low-energy decoupling for the…

Pristine van der Waals (vdW) interfaces between two-dimensional (2D) and other materials are core to emerging optical and electronic devices. Their direct fabrication is, however, challenged as the vdW forces are weak and cannot be tuned to…

The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…

We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…

Stochastic density functional theory (SDFT) has been widely used to study the out of equilibrium properties of electrolyte solutions. Examples include investigations of electrical conductivity -- both within and beyond linear response --…

The present contribution proposes a universal framework to formulate generalized section-section interaction potentials (SSIP) within the geometrically exact beam theory. By exploiting the fundamental kinematic assumption of undeformable…