Related papers: Regional Embedding Enables High-Level Quantum Chem…
Learning the embedding space, where semantically similar objects are located close together and dissimilar objects far apart, is a cornerstone of many computer vision applications. Existing approaches usually learn a single metric in the…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Experiments provide a qualitative confirmation of significant absorption of a wide electromagnetic beam propagating along a thin conducting cylinder (the diameter of the cylinder can be orders of magnitude less than the beam waist width).…
Until now, all single level segmentation algorithms except CNN-based ones lead to over segmentation. And CNN-based segmentation algorithms have their own problems. To avoid over segmentation, multiple thresholds of criteria are adopted in…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We consider the inverse problem of determining the geometry of penetrable objects from scattering data generated by one incident wave at a fixed frequency. We first study an orthogonality sampling type method which is fast, simple to…
In this paper, we study the development of efficient multiscale methods for flows in heterogeneous media. Our approach uses the Generalized Multiscale Finite Element (GMsFEM) framework. The main idea of GMsFEM is to approximate the solution…
Imaging with optical resolution through highly scattering media is a long sought-after goal with important applications in deep tissue imaging. Although being the focus of numerous works, this goal was considered impractical until recently.…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
The coherent control of wave absorption has important applications in areas such as energy harvesting, imaging, and sensing. However, most practical scenarios involve the absorption of partially coherent rather than fully coherent waves.…
Metasurfaces constitute effective media for manipulating and transforming impinging EM waves. Related studies have explored a series of impactful MS capabilities and applications in sectors such as wireless communications, medical imaging…
There is a strong interest to attach nanoparticles non-covalently to one-dimensional systems like boron nitride nanotubes to form composites. The combination of those materials might be used for catalysis, in solar cells, or for water…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…
Concept embeddings offer a practical and efficient mechanism for injecting commonsense knowledge into downstream tasks. Their core purpose is often not to predict the commonsense properties of concepts themselves, but rather to identify…
In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate `high-level' theory and glued together self-consistently by a less accurate `low-level' theory at the…
Approximated numerical techniques, for the solution of the elastic wave scattering problem over semi-infinite domains are reviewed. The approximations involve the representation of the half-space by a boundary condition described in terms…
Super-resolution is widely used in medical imaging to enhance low-quality data, reducing scan time and improving abnormality detection. Conventional super-resolution approaches typically rely on paired datasets of downsampled and original…
In a previous article [J. Comp. Phys. $\mathbf{357}$ (2018) 282-304], the mixed mimetic spectral element method was used to solve the rotating shallow water equations in an idealized geometry. Here the method is extended to a smoothly…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…