Related papers: Simulating X-ray absorption spectroscopy of batter…
X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting critical information like oxidation states from the…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpretation of experimental spectra is challenging due to the…
Extreme Ultraviolet (EUV) lithography is the state-of-the-art process in semiconductor fabrication, yet its spatial resolution is fundamentally limited by the ``blur'' originating from absorption of photons at 92 eV, which induce physical…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
To take advantage of high-resolution optics sensitive to a broad energy range, future X-ray imaging instruments will require thick detectors with small pixels. This pixel aspect ratio affects spectral response in the soft X-ray band, vital…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge…
This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large…
X-ray Computed Tomography (X-ray CT) is a well-known non-destructive imaging technique where contrast originates from the materials' absorption coefficients. Novel battery characterization studies on increasingly challenging samples have…
This note discusses a method for computing the energy spectra of quantum field theory utilizing digital quantum simulation. A quantum algorithm, called coherent imaging spectroscopy, quenches the vacuum with a time-oscillating perturbation…
The rate at which matter emits or absorbs light can be modified by its environment, as dramatically exemplified by the widely-studied phenomenon of superradiance. The reverse process, superabsorption, is harder to demonstrate due to the…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
We previously demonstrated near-field speckle scanning based x-ray imaging to be an easy-to-implement phase sensing method capable of providing both high sensitivity and high resolution. Yet, this performance combination could only be…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Understanding the thermodynamic properties of quantum systems is essential for developing energy-efficient quantum technologies. In this regard, this work explores the application of quantum computational methods to study the quantum…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…