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The fortran version of the AcerDET package has been published in [1], and used in the multiple publications on the predictions for physics at LHC. The package provides, starting from list of particles in the event, the list of reconstructed…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
This paper introduces a novel wave front tracking framework for reconstructing unknown flux functions in $2\times 2$ hyperbolic conservation laws, extending beyond the well-studied scalar case. By analyzing Riemann solutions at fixed…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
Hamilton's equations are fundamental for modeling complex physical systems, where preserving key properties such as energy and momentum is crucial for reliable long-term simulations. Geometric integrators are widely used for this purpose,…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
Matching two images while estimating their relative geometry is a key step in many computer vision applications. For decades, a well-established pipeline, consisting of SIFT, RANSAC, and 8-point algorithm, has been used for this task.…
With the increased availability of high intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis…
A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Machine learning has emerged as a transformative tool for…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
When modeling astronomical objects throughout the universe, it is important to correctly treat the limitations of the data, for instance finite resolution and sensitivity. In order to simulate these effects, and to make radiative transfer…
The development of atomic many-body methods, capable of incorporating electron correlation effects accurately, is required for isotope shift (IS) studies. In combination with precise measurements, such calculations help to extract nuclear…
Symplectic schemes are powerful methods for numerically integrating Hamiltonian systems, and their long-term accuracy and fidelity have been proved both theoretically and numerically. However direct applications of standard symplectic…
The AMIAS/RISE framework formulates emission tomography as a probabilistic inverse problem in which reconstructed images are sampled from a distribution defined by the measurement model and counting statistics. In this work we present a…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
Recently, machine learning-based semantic segmentation algorithms have demonstrated their potential to accurately segment regions and contours in medical images, allowing the precise location of anatomical structures and abnormalities.…
We defend the Fock-space Hamiltonian truncation method, which allows to calculate numerically the spectrum of strongly coupled quantum field theories, by putting them in a finite volume and imposing a UV cutoff. The accuracy of the method…
Uncertainty estimates must be calibrated (i.e., accurate) and sharp (i.e., informative) in order to be useful. This has motivated a variety of methods for recalibration, which use held-out data to turn an uncalibrated model into a…