Computational Physics
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
One common approach to computing the magnetic field produced by a filamentary current-carrying coil is to approximate the coil as a series of straight segments. The Biot-Savart field from each straight segment is known analytically.…
We present a practical analysis of the fermion sign problem in fermionic path integral Monte Carlo (PIMC) simulations in the grand-canonical ensemble (GCE). As a representative model system, we consider electrons in a $2D$ harmonic trap. We…
Recent advances in acquisition equipment is providing experiments with growing amounts of precise yet affordable sensors. At the same time an improved computational power, coming from new hardware resources (GPU, FPGA, ACAP), has been made…
We introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the automated tuning of their underlying free energy surface. The proposed approach seeks to construct collective…
Both experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal experimental conditions and regions of…
Micro/nano porous polymeric material is considered a unique industrial material due to its extremely low thermal conductivity, low density, and high surface area. Therefore, it is necessary to establish an accurate thermal conductivity…
Two recently derived integral equations for the Maxwell transmission problem are compared through numerical tests on simply connected axially symmetric domains for non-magnetic materials. The winning integral equation turns out to be…
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the…
We study the validity of the time-dependent asymptotic $P_N$ approximation in radiative transfer of photons. The time-dependent asymptotic $P_N$ is an approximation which uses the standard $P_N$ equations with a closure that is based on the…
Computational modelling of diffusion in heterogeneous media is prohibitively expensive for problems with fine-scale heterogeneities. A common strategy for resolving this issue is to decompose the domain into a number of non-overlapping…
In this study a spatio-temporal approach for the solution of the time-dependent Boltzmann (transport) equation is derived. Finding the exact solution using the Boltzmann equation for the general case is generally an open problem and…
In this paper, we address the problem that standard stochastic Landau-Lifshitz-Gilbert (sLLG) simulations typically produce results that show unphysical mesh-size dependence. The root cause of this problem is that the effects of spin wave…
We propose a fast method for the calculation of short-range interactions in molecular dynamics simulations. The so-called random-batch list method is a stochastic version of the classical neighbor-list method to avoid the construction of a…
The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport…
In extreme learning machines (ELM) the hidden-layer coefficients are randomly set and fixed, while the output-layer coefficients of the neural network are computed by a least squares method. The randomly-assigned coefficients in ELM are…
First principles simulations are conducted to shed light on the question of whether a two-dimensional topological insulator (2DTI) phase may be obtained at the interface between InAs and GaSb. To this end, the InAs/GaSb interface is…
While sophisticated numerical methods for studying equilibrium states have well advanced, quantitative predictions of kinetic behaviour remain challenging. We introduce a reactant-to-barrier (R2B) machine learning model that rapidly and…
We present a numerical method for two-phase incompressible Navier-Stokes equation with jump discontinuity in the normal component of the stress tensor and in the material properties. Although the proposed method is only first-order…