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Proton computed tomography (pCT) is an image modality that will improve treatment planning for patients receiving proton radiation therapy compared with the current treatment techniques, which are based on X-ray CT. Reconstruction of a pCT…

The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…

Numerical Simulation is an essential part of the design and optimisation of astronomical adaptive optics systems. Simulations of adaptive optics are computationally expensive and the problem scales rapidly with telescope aperture size, as…

Due to the increasing demand for high performance and cost reduction within the framework of complex system design, numerical optimization of computationally costly problems is an increasingly popular topic in most engineering fields. In…

Advanced atomic magnetometers have made it possible to acquire nuclear magnetic resonance spectra in zero to ultralow magnetic fields. This regime carries the benefit of compact, low-cost instrumentation with reduced spin relaxation effects…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…

The problem of construction of projection operators on eigen-subspaces of symmetry operators is considered. This problem arises in many approximate methods for solving time-independent and time-dependent quantum problems, and its solution…

The development of techniques that reduce experimental complexity and minimize errors is an utmost importance for modeling quantum channels. In general, quantum simulators are focused on universal algorithms, whose practical implementation…

Solid-water interfaces are crucial to many physical and chemical processes and are extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy. To establish clear correlations between specific spectral signatures…

Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…

Projection-based reduced-order models (PROMs) have demonstrated accuracy, reliability, and robustness in approximating high-dimensional, differential equation-based computational models across many applications. For this reason, it has been…

Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the…

Simulating quantum channels is a fundamental primitive in quantum computing, since quantum channels define general (trace-preserving) quantum operations. An arbitrary quantum channel cannot be exactly simulated using a finite-dimensional…

We introduce a novel solver to significantly reduce the size of a geometric operator while preserving its spectral properties at the lowest frequencies. We use chordal decomposition to formulate a convex optimization problem which allows…

Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…

This paper considers the creation of parametric surrogate models for applications in science and engineering where the goal is to predict high-dimensional spatiotemporal output quantities of interest, such as pressure, temperature and…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

Different methods can be employed to render virtual reverberation, often requiring substantial information about the room's geometry and the acoustic characteristics of the surfaces. However, fully comprehensive approaches that account for…