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Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Spectral embedding provides a framework for solving perceptual organization problems, including image segmentation and figure/ground organization. From an affinity matrix describing pairwise relationships between pixels, it clusters pixels…
Quantum entanglement lies at the heart of quantum mechanics in both fundamental and practical aspects. The entanglement of quantum states has been studied widely, however, the entanglement of operators has not been studied much in spite of…
Kernel embeddings have emerged as a powerful tool for representing probability measures in a variety of statistical inference problems. By mapping probability measures into a reproducing kernel Hilbert space (RKHS), kernel embeddings enable…
Most real-world 3D measurements from depth sensors are incomplete, and to address this issue the point cloud completion task aims to predict the complete shapes of objects from partial observations. Previous works often adapt an…
The state of a two-particle system is called entangled when its quantum mechanical wave function cannot be factorized in two single-particle wave functions. Entanglement leads to the strongest counter-intuitive feature of quantum mechanics,…
Object detection and instance segmentation are dominated by region-based methods such as Mask RCNN. However, there is a growing interest in reducing these problems to pixel labeling tasks, as the latter could be more efficient, could be…
In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…
We present 2-D, 3-D, and spherical mesh generators for the Finite Element Method (FEM) using triangular and tetrahedral elements. The mesh nodes are treated as if they were linked by virtual springs that obey Hooke's law. Given the desired…
Partitioning an image into superpixels based on the similarity of pixels with respect to features such as colour or spatial location can significantly reduce data complexity and improve subsequent image processing tasks. Initial algorithms…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We present a simple model together with its physical implementation which allows one to generate multipartite entanglement between several spatial modes of the electromagnetic field. It is based on parametric down-conversion with N pairs of…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
Fractionation is necessary for self-assembly in multicomponent mixtures. Here, reversible fractionation and crystallization are realized and studied in a two-dimensional binary colloids which is supersaturated by enhancing the attraction…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We study a Bose-Einstein condensate under the effects of the non-condensate atomic cloud. We model the resulting linear interaction of the condensate with the atomic gas as a quenched disorder. Using the distributional zeta function method,…
In an interesting new experiment the electronic structure of a magnetic atom adsorbed on the surface of Cu(111), observed by STM, was projected into a remote location on the same surface. The purpose of the present paper is to interpret…
Spatial processes with nonstationary and anisotropic covariance structure are often used when modelling, analysing and predicting complex environmental phenomena. Such processes may often be expressed as ones that have stationary and…