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This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a…
Directed atomic fabrication using an aberration-corrected scanning transmission electron microscope (STEM) opens new pathways for atomic engineering of functional materials. In this approach, the electron beam is used to actively alter the…
Numerical simulation of nonlinear elastic wave propagation in solids with cracks is indispensable for decoding the complicated mechanisms associated with the nonlinear ultrasonic techniques in Non-Destructive Testing (NDT). Here, we…
A symplectic no-core shell model (Sp-NCSM) is constructed with the goal of extending the {\it ab-initio} NCSM to include strongly deformed higher-oscillator-shell configurations and to reach heavier nuclei that cannot be studied currently…
In situ scanning transmission electron microscopy (STEM) through liquids is a promising approach for exploring biological and materials processes. However, options for in situ chemical identification are limited: X-ray analysis is precluded…
Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission…
The MAGNEX large acceptance magnetic spectrometer is installed at the Laboratori Nazionali del Sud of the Istituto Nazionale di Fisica Nucleare (INFN-LNS) in Catania. In the past, MAGNEX experimental campaigns were performed using ion beams…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
Neutrinos act as probes of hadronic processes and offer a distinctive view into their astrophysical origins at high energies. When reaching energies on the PeV scale, $\nu_\tau$ interactions within the Earth can produce a significant flux…
Recent developments of the Cascade-Exciton Model (CEM) of nuclear reactions are described. The improved cascade-exciton model as implemented in the code CEM97 differs from the CEM95 version by incorporating new approximations for the…
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…
This paper presents a computational model, based on the Finite Element Method (FEM), that simulates the thermal response of laser-irradiated tissue. This model addresses a gap in the current ecosystem of surgical robot simulators, which…
Exascale computing enables high-fidelity simulations of chemically reactive flows in practical geometries and conditions, and paves the way for valuable insights that can optimize combustion processes, ultimately reducing emissions and…
We study the electrothermal actuation of nanomechanical motion using a combination of numerical simulations and analytical solutions. The nanoelectrothermal actuator structure is a u-shaped gold nanoresistor that is patterned on the anchor…
A spectral element method (SEM) is developed to solve polarized radiative transfer in multidimensional participating medium. The angular discretization is based on the discrete-ordinates approach, and the spatial discretization is conducted…