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The chemical exfoliation of non-van der Waals (vdW) materials to ultrathin nanosheets remains a formidable challenge. This difficulty arises from the strong preference of these materials to engage in three-dimensional chemical bonding,…
Based on macroscopic QED in linear, causal media, we present a consistent theory for the Casimir-Polder force acting on an atom positioned near dispersing and absorbing magnetodielectric bodies. The perturbative result for the van-der-Waals…
We derive solutions of the Schr\"{o}dinger equation for the isotropic van der Waals interaction in a symmetric harmonic trap, with the recent approach [arXiv:2207.09377 (2022)] to handle the multi-scale long-range potential. Asymptotic…
Tensor train (TT) format is a common approach for computationally efficient work with multidimensional arrays, vectors, matrices, and discretized functions in a wide range of applications, including computational mathematics and machine…
With an increasing complexity of nanoscopic systems and the modeling thereof, new theoretical tools are needed for a reliable calculation of complex systems with strong electronic correlations. To this end, we propose a new approach based…
Estimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done in data-based approaches towards this problem. In contrast,…
Even if individual two-dimensional materials own various interesting and unexpected properties, the stacking of such layers leads to van der Waals solids which unite the characteristics of two dimensions with novel features originating from…
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…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
In nanophotonics, multipole framework has become an indispensable theoretical tool for analyzing subwavelength meta-atoms and their radiation properties. This work presents higher-order exact dynamic polarizability (alpha) tensors, which…
The Lifshitz-type formulas describing the free energy and the force of the van der Waals interaction between an atom (molecule) and a single-wall carbon nanotube are obtained. The single-wall nanotube is considered as a cylindrical sheet…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
Deep learning has seen a movement away from representing examples with a monolithic hidden state towards a richly structured state. For example, Transformers segment by position, and object-centric architectures decompose images into…
We introduce a new technique for the efficient management of large sequences of multidimensional data, which takes advantage of regularities that arise in real-world datasets and supports different types of aggregation queries. More…
For three-dimensional (3D) magnetic objects with linear size $L$ exceeding a few exchange lengths, the micromagnetic state exhibits pronounced informational sparsity: low-dimensional, high-gradient regions (e.g., domain walls) coexist with…
Nonlinear systems and interaction forces are pervasive in many scientific fields, such as nanoscale metrology and materials science, but their accurate identification is challenging due to their complex behaviour and inaccessibility of…
Within the frame of lowest-order perturbation theory, the van der Waals potential of a ground-state atom placed within an arbitrary dispersing and absorbing magnetodielectric multilayer system is given. Examples of an atom situated in front…
Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D…