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We introduce a method-of-lines formulation of the closest point method, a numerical technique for solving partial differential equations (PDEs) defined on surfaces. This is an embedding method, which uses an implicit representation of the…
We propose the use of topographic modulation of surfaces to select and localize particles in nematic colloids. By considering convex and concave deformations of one of the confining surfaces we show that the colloid-flat surface repulsion…
A long-standing quantum-mechanical puzzle is whether the collapse of the wave function is a real physical process or simply an epiphenomenon. This puzzle lies at the heart of the measurement problem. One way to choose between the…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
This paper deals with two related problems, namely distance-preserving binary embeddings and quantization for compressed sensing . First, we propose fast methods to replace points from a subset $\mathcal{X} \subset \mathbb{R}^n$, associated…
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
We propose to generate Einstein-Podolsky-Rosen (EPR) entanglement between groups of atoms in a two-well Bose-Einstein condensate using a dynamical process similar to that employed in quantum optics. The local nonlinear S-wave scattering…
Honeycomb-like microstructures have been shown to exhibit local elastic buckling under compression, with three possible geometric buckling modes, or pattern transformations. The individual pattern transformations, and consequently also…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
We present a novel approach to generate a fingerprint for crystalline materials that balances efficiency for machine processing and human interpretability, allowing its application in both machine learning inference and understanding of…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
We develop a method to design tunable quasiperiodic structures of particles suspended in a fluid by controlling standing acoustic waves. One application of our results is to ultrasound directed self-assembly, which allows fabricating…
A strongly confined light field necessarily exhibits a local polarization that varies on a subwavelength scale. We demonstrate that a single optical mode of such kind can be used to selectively and simultaneously manipulate atomic ensembles…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
Signed network embeddings (SNE) are widely used to represent networks with positive and negative relations, but their repeated use in downstream analysis pipelines can inadvertently reinforce structural polarization. Existing polarization…
We present methods for analyzing and designing cylindrical electromagnetic metasurfaces with non-circular cross sections based on conformal transformations. It can be difficult to treat surfaces with non-canonical geometries since they…
Geophysical inversion attempts to estimate the distribution of physical properties in the Earth's interior from observations collected at or above the surface. Inverse problems are commonly posed as least-squares optimization problems in…
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which equates two, in principle distinct, kinetic-energy functionals…
Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered by structural collapse during simulation…