Computational Physics
Several classic problems for particles diffusing outside an arbitrary configuration of non-overlapping partially reactive spherical traps in three dimensions are revisited. For this purpose, we describe the generalized method of separation…
The Bloch-Torrey equation governs the evolution of the transverse magnetization in diffusion magnetic resonance imaging, where two mechanisms are at play: diffusion of spins (Laplacian term) and their precession in a magnetic field gradient…
Despite the acclaimed success of the magnetic field (H) formulation for modeling the electromagnetic behavior of superconductors with the finite element method, the use of vector-dependent variables in non-conducting domains leads to…
Tensor networks are a powerful tool to simulate a variety of different physical models, including those that suffer from the sign problem in Monte Carlo simulations. The Hubbard model on the honeycomb lattice with non-zero chemical…
The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster amplitudes are driven by a fraction of the…
The notion of an Evolutional Deep Neural Network (EDNN) is introduced for the solution of partial differential equations (PDE). The parameters of the network are trained to represent the initial state of the system only, and are…
In this work, we develop a method for learning interpretable, thermodynamically stable and Galilean invariant partial differential equations (PDEs) based on the Conservation-dissipation Formalism of irreversible thermodynamics. As governing…
Full Waveform Inversion (FWI) plays a vital role in reconstructing geophysical structures. The Uncertainty Quantification regarding the inversion results is equally important but has been missing out in most of the current geophysical…
Microstructural features play an important role for the quality of permanent magnets. The coercivity is greatly influenced by crystallographic defects, which is well known for MnAl-C, for example. In this work we show a direct link of…
In this article we propose a unified framework in order to study reaction-diffusion systems containing self- and cross-diffusion using a free energy approach. This framework naturally leads to the formulation of an energy law, and to a…
Periodic structures can be simulated using the periodic Method of Moments. The quasi-periodicity, i.e. periodicity within a linear phase-shift, is implemented through the use of the periodic Green's function. In this paper, we propose a…
The main interest of this paper is to study the relationship between the low-discrepancy sequence and the static solution to the multi-bodies problem in high-dimensional space. An assumption that the static solution to the multi-bodies…
Molecular simulations are playing an ever increasing role, finding applications in fields as varied as physics, chemistry, biology and material science. However, many phenomena of interest take place on time scales that are out of reach of…
Water adsorption within zeolites of the Linde Type A (LTA) structure plays an important role in processes of water removal from solvents. For this purpose, knowing in which adsorption sites water is preferably found is of interest. In this…
Nek5000/RS is a highly-performant open-source spectral element code for simulation of incompressible and low-Mach fluid flow, heat transfer, and combustion with a particular focus on turbulent flows in complex domains. It is based on…
The Lattice Boltzmann Method algorithm is simplified by assuming constant numerical viscosity (the relaxation time is fixed at $\tau=1$). This leads to the removal of the distribution function from the computer memory. To test the solver…
Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…
This paper deals with the implementation of arbitrary precision calculations into the open-source discrete element framework YADE published under the GPL-2+ free software license. This new capability paves the way for the simulation…
Ion Beam Analysis (IBA) comprises a set of analytical techniques suited for material analysis, many of which are rather closely related. Self-consistent analysis of several IBA techniques takes advantage of this close relationship to…
In this paper the Benettin-Wolf algorithm to determine all Lyapunov exponents adapted to a class of non-commensurate fractional-order systems modeled by Caputo's derivative and the corresponding Matlab code are presented. The paper…