Related papers: Programs and algorithms for the shell decompositio…

We discuss nuclear modification of fragmentation functions in the context of the so-called ``rescaling models''. These models implement partial deconfinement inside nuclei by modifying the fragmentation functions perturbatively. We apply…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

Performing shell model calculations for heavy nuclei is a long-standing problem in nuclear physics. The shell model truncation in the configuration space is an unavoidable step. The Projected Shell Model (PSM) truncates the space under the…

Digital images from crystals, as projected from the third spatial dimension and recorded in atomic resolution with any kind of real-world microscope, feature necessarily broken symmetries of the translation-periodicity-restricted Euclidean…

Neutral atom quantum computers require accurate single atom detection for the preparation and readout of their qubits. This is usually done using fluorescence imaging. The occupancy of an atom site in these images is often somewhat…

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

This article addresses gaps in definitions and a lack of standard measurement techniques to assess the spatial resolution in atom probe tomography. This resolution is known to be anisotropic, being better in the depth than laterally.…

Scanning tunneling microscope (STM) has presented a revolutionary methodology to the nanoscience and nanotechnology. It enables imaging the topography of surfaces, mapping the distribution of electronic density of states, and manipulating…

We establish sensitivity analysis on the sphere. We present formulas that allow us to decompose a function $f\colon \mathbb S^d\rightarrow \mathbb R$ into a sum of terms $f_{\boldsymbol u,\boldsymbol \xi}$. The index $\boldsymbol u$ is a…

The task of atom rearrangement has emerged in the last decade as a fundamental building block for the development of neutral atom-based quantum processors. However, despite many recent efforts to develop algorithms with favorable asymptotic…

3D image processing constitutes nowadays a challenging topic in many scientific fields such as medicine, computational physics and informatics. Therefore, development of suitable tools that guaranty a best treatment is a necessity.…

A new formalism is derived for the analysis and exact reconstruction of band-limited signals on the sphere with directional wavelets. It represents an evolution of the wavelet formalism developed by Antoine & Vandergheynst (1999) and Wiaux…

Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

Atom segmentation and localization, noise reduction and deblurring of atomic-resolution scanning transmission electron microscopy (STEM) images with high precision and robustness is a challenging task. Although several conventional…

We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…

In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…

We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…

Single particle cryo-electron microscopy has become a critical tool in structural biology over the last decade, able to achieve atomic scale resolution in three dimensional models from hundreds of thousands of (noisy) two-dimensional…