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Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first principles…
We measure the decoherence of a spatially separated atomic superposition due to spontaneous photon scattering. We observe a qualitative change in decoherence versus separation as the number of scattered photons increases, and verify…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Applications, ranging from tracking molecular motion within cells to analyzing complex animal foraging behavior, require algorithms for associating a collection of spot-like particles in one image with particles contained in another image.…
Statistical learning algorithms provide a generally-applicable framework to sidestep time-consuming experiments, or accurate physics-based modeling, but they introduce a further source of error on top of the intrinsic limitations of the…
Methods for model parameter estimation, uncertainty quantification and experimental design are summarized in this paper. They are based on the generalized least squares estimator and different approximations of its covariance matrix using…
Mathematical inequalities, combined with atomic-physics sum rules, enable one to derive lower and upper bounds for the Rosseland and/or Planck mean opacities. The resulting constraints must be satisfied, either for pure elements or…
An original boundary integral formulation is proposed for the problem of a semi-infinite crack at the interface between two dissimilar elastic materials in the presence of heat flows and mass diffusion. Symmetric and skew-symmetric weight…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
Uncertainties from model parameters and model discrepancy from small-scale models impact the accuracy and reliability of predictions of large-scale systems. Inadequate representation of these uncertainties may result in inaccurate and…
Thanks to the advent of sensitive and broad bandwidth instrumentation, complex organic molecules (COMs) have been found in a wide variety of interstellar environments, not only in our Galaxy but also in external galaxies up to a redshift of…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
Coupling between chemical fuel consumption and phase separation can lead to condensation at a nonequilibrium steady state, resulting in phase behaviors that are not described by equilibrium thermodynamics. Theoretical models of such…
A general scheme of the excluded-volume approximation as applied to multicomponent systems with an arbitrary degree of degeneracy has been developed. This scheme also admits an allowance for additional interactions between the components of…
Atom interferometers are sensitive to a wide range of forces by encoding their signals in interference patterns of matter waves. To estimate the magnitude of these forces, the underlying phase shifts they imprint on the atoms must be…
The large quantity and high quality of modern radio and infrared line observations require efficient modeling techniques to infer physical and chemical parameters such as temperature, density, and molecular abundances. We present a computer…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
Quantum tomography is the main method used to assess the quality of quantum information processing devices, but its complexity presents a major obstacle for the characterization of even moderately large systems. The number of experimental…
Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with…
The interfacial tension of a liquid droplet surrounded by another liquid in the presence of microscopic ions is studied as a function of the droplet radius. An analytical expression for the interfacial tension is obtained within a linear…