Related papers: Extension of the simulation code ACAT to treat rea…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Beam tracking software for accelerators typically falls into two categories: fast envelope simulations limited to linear beam optics, and slower multiparticle simulations that can model nonlinear effects. To find a middle ground between…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
The development of computational models for the numerical simulation of chemically reacting flows operating in the turbulent regime requires the solution of partial differential equations that represent the balance of mass, linear momentum,…
The principal component analysis (PCA) is widely used for data decorrelation and dimensionality reduction. However, the use of PCA may be impractical in real-time applications, or in situations were energy and computing constraints are…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…
This work studies some aspects of the computational power of fully asynchronous cellular automata (ACA). We deal with some notions of simulation between ACA and Turing Machines. In particular, we characterize the updating sequences…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…
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…
Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Approximate counterdiabatic (CD) protocols are a powerful tool to enhance quantum adiabatic processes that allow to reliably manipulate quantum systems on short time scales. However, implementing CD protocols entails the introduction of…
We introduce ABEL, the Adaptable Beginning-to-End Linac simulation framework developed for agile design studies of plasma-based accelerators and colliders. ABEL's modular architecture allows users to simulate particle acceleration across…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
An approach has been devised and tested for preserving the molecular geometry and taking into account energetic considerations during Reverse Monte Carlo modeling. Instead of the commonly used fixed neighbour constraints, where molecules…
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…
The simulation of high-temperature superconducting materials by implementing strongly correlated fermionic models in optical lattices is one of the major objectives in the field of analog quantum simulation. Here we show that local control…
We propose to simulate dynamical phases of a BCS superconductor using an ensemble of cold atoms trapped in an optical cavity. Effective Cooper pairs are encoded via internal states of the atoms and attractive interactions are realized via…