Related papers: Extension of the simulation code ACAT to treat rea…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
The MAST (Mega Ampere Spherical Tokamak) real time plasma position controller is based on an optical linear camera placed on the mid plane of the vessel. This solution has the advantage of being a direct observation of the D…
Particle-in-Cell (PIC) simulation codes have wide applicability to first-principles modeling of multidimensional nonlinear plasma phenomena, including wake-field accelerators. This review addresses both finite difference and pseudo-spectral…
Precise localisation of gamma-ray interactions is crucial for the performance of the Advanced GAmma Tracking Array (AGATA). The Pulse Shape Analysis (PSA) method used for the position estimation of gamma-ray interactions relies on a…
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
With the rapid advancement of metasurfaces and the increasing demand for programmable metasurfaces to simplify information systems, wave-based computation using metasurfaces has emerged as an attractive research topic. To facilitate the…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
Layered Cellular Automata (LCA) extends the concept of traditional cellular automata (CA) to model complex systems and phenomena. In LCA, each cell's next state is determined by the interaction of two layers of computation, allowing for…
We present an algorithm that exploits quantum parallelism to simulate randomness in a quantum system. In our scheme, all possible realizations of the random parameters are encoded quantum mechanically in a superposition state of an…
Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpretation to examine their information content. By not asking the…
Coupling separately developed codes offers an attractive method for increasing the accuracy and fidelity of the computational models. Examples include the earth sciences and fusion integrated modeling. This paper describes the Framework…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Simulating large-scale articulated assemblies poses a significant challenge due to the numerical stiffness and geometric complexity of jointed structures. Conventional rigid body solvers struggle with the high nonlinearity induced by…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Quantum computation based on quantum cellular automata (QCA) can greatly reduce the control and precision necessary for experimental implementations of quantum information processing. A QCA system consists of a few species of qubits in…
An algorithm of particle-in-cell simulations is described and tested to aid further the actual design of simple vircators working on axially symmetric modes. The methods of correction of the numerical solution, have been chosen and jointly…