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Consider the problem of inverse scattering of time-harmonic point sources from an infinite, penetrable rough interface with bounded obstacles buried in the lower half-space, where the interface is assumed to be a local perturbation of a…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, \emph{provably efficient} algorithms for preparing…
We propose a new modeling approach for scatter estimation and descattering in polyenergetic X-ray computed tomography (CT) based on fitting models to local neighborhoods of a training set. X-ray CT is widely used in medical and industrial…
We present a novel approach using neural networks to recover X-ray spectral model parameters and quantify uncertainties, balancing accuracy and computational efficiency against traditional frequentist and Bayesian methods. Frequentist…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
An ab initio theory is devised for the x-ray photoabsorption cross section of atoms in the field of a moderately intense optical laser (800nm, 10^13 W/cm^2). The laser dresses the core-excited atomic states, which introduces a dependence of…
The real world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging…
Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…
Metasurface based super absorbers exhibit near unity absorbance. While the absorption peak can be tuned by the geometry/size of the sub-wavelength resonator, broadband absorption can be obtained by placing multiple resonators of various…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Many applications of quantum optics demand delicate quantum properties of light carefully tailored to accomplish a specific task. To this end, numerical simulations of quantum light sources are vital for designing, characterizing, and…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
We present a novel method for solving eigenvalue problems on a quantum computer based on spectroscopy. The method works by coupling a "probe" qubit to a set of system simulation qubits and then time evolving both the probe and the system…
Defects in materials are ubiquitous and one of their adverse effects in $\alpha$-Al$_2$O$_3$ is the initiation of corrosion. While this process starts near the surface, the defects involved and their electronic structure need to be…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Imaging ultracold atomic gases close to surfaces is an important tool for the detailed analysis of experiments carried out using atom chips. We describe the critical factors that need be considered, especially when the imaging beam is…