Related papers: PyStructureFactor: A Python code for the molecular…
PyLlama is a handy Python toolkit to compute the electromagnetic reflection and transmission properties of arbitrary multilayered linear media, including the case of anisotropy. Relying on a $4 \times 4$-matrix formalism, PyLlama implements…
An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to…
Detailed modeling of the evolution of neutral hydrogen in the intergalactic medium during the Epoch of Reionization, $5 \leq z \leq 20$, is critical in interpreting the cosmological signals from current and upcoming 21-cm experiments such…
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and…
Using a three-dimensional quasiclassical technique we explore molecular double ionization by a linearly polarized, infrared (800~nm) 27~fs laser pulse. For intensities ranging from the tunneling to the over-the-barrier regime, we identify…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
$clustertools$ is a Python package for analyzing star cluster simulations. The package is built around the $StarCluster$ class, which stores all data read in from the snapshot of a given model star cluster. The package contains functions…
Inelastic tunneling through magnetically anisotropic molecules is studied theoretically in the presence of a strong magnetic field. Since the molecular orientation is not well controlled in tunneling experiments, we consider arbitrary…
The tunneling probability between two leads connected by a molecule, a chain, a film, or a bulk polarizable insulator is investigated within a model of an electron tunneling from lead A to a state higher in energy, describing the barrier,…
Experimental and theoretical work on the ionization of deep impurity centers in the alternating terahertz field of high-intensity far-infrared laser radiation, with photon energies tens of times lower than the impurity ionization energy, is…
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
radioactivedecay is a Python package for radioactive decay modelling. It contains functions to fetch decay data, define inventories of nuclides and perform decay calculations. The default nuclear decay dataset supplied with radioactivedecay…
We present results of high-resolution experiments on single ionization of He, Ne and Ar by ultra-short (25 fs, 6 fs) 795 nm laser pulses at intensities 0.15-2.0x10^15 W/cm^2. We show that the ATI-like pattern can survive deep in the…
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-based approaches. Rather than applying explicit electric…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Refactoring, the process of improving the code structure of a software system without altering its behavior, is crucial for managing code evolution in software development. Identifying refactoring actions in source code is essential for…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…