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Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
In this paper we introduce and study a twisted tensor product construction of nonlocal vertex algebras. Among the main results, we establish a universal property and give a characterization of a twisted tensor product. Furthermore, we give…
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of…
Multilayer stacks of twisted optical metasurfaces are considered as a prospective platform for chiral nanophotonic devices. Such structures are primarily used for the realization of circularly polarized light sources, artificial optical…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
By measuring, modeling and interpreting cosmological datasets, one can place strong constraints on models of the Universe. Central to this effort are summary statistics such as power spectra and bispectra, which condense the…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
In this research, we do a software writing in Python to calculate the efforts, bending moments and deformations in beams of different materials. This computational tool, that we developed, is of great help in area of computational physical,…
We present TurbuStat (v1.0): a Python package for computing turbulence statistics in spectral-line data cubes. TurbuStat includes implementations of fourteen methods for recovering turbulent properties from observational data. Additional…
We investigate the presence of topological twistons in crystalline polyethylene. We describe crystalline polyethylene with a model that couples the torsional and longitudinal degrees of freedom of the polymeric chain by means of a system of…
This paper describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit…
Focused optical fields are key to a multitude of applications involving light-matter interactions, such as optical microscopy, single-molecule spectroscopy, optical tweezers, lithography, or quantum coherent control. A detailed vectorial…
Power system operators need new, efficient operational tools to use the flexibility of distributed resources and deal with the challenges of highly uncertain and variable power systems. Transmission system operators can consider the…
Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world…
Modular Reconfigurable Robots (MRRs) represent an exciting path forward for industrial robotics, opening up new possibilities for robot design. Compared to monolithic manipulators, they promise greater flexibility, improved maintainability,…
We introduce a generalizable, physics informed strategy for generating training data that enables a machine learning force field accurate over a broad range of twist angles and stacking layer numbers in moire systems. Applying this to…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
We present a novel open-source Python software package, bfieldtools, for magneto-quasistatic calculations with current densities on surfaces of arbitrary shape. The core functionality of the software relies on a stream-function…
The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated,…