Computational Physics
Resonances are omnipresent in physics and essential for the description of wave phenomena. We present an approach for computing eigenfrequency sensitivities of resonances. The theory is based on Riesz projections and the approach can be…
Inverse analysis has been utilized to understand unknown underground geological properties by matching the observational data with simulators. To overcome the underconstrained nature of inverse problems and achieve good performance, an…
The efficient computation of the overdamped, random motion of micron and nanometre scale particles in a viscous fluid requires novel methods to obtain the hydrodynamic interactions, random displacements and Brownian drift at minimal cost.…
Runko is a new open-source plasma simulation framework implemented in C++ and Python. It is designed to function as an easy-to-extend general toolbox for simulating astrophysical plasmas with different theoretical and numerical models.…
In the past several years, convolutional neural networks (CNNs) have proven their capability to predict characteristic quantities in porous media research directly from pore-space geometries. Due to the frequently observed significant…
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
This paper is the editorial of a special issue of Radiation Measurements on EURADOS intercomparisons in computational dosimetry. The articles in this special issue cover complex problems in terms of geometry, particle types, energy ranges,…
Based on our previous work, we propose a homogenized model of acoustic waves propagating through periodically perforated elastic plates with metamaterial properties due to embedded arrays of soft elastic inclusions serving for resonators.…
In this paper we present new versions of previously published numerical programs for solving the dipolar Gross-Pitaevskii (GP) equation including the contact interaction in two and three spatial dimensions in imaginary and in real time,…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
This work utilizes a particle swarm optimizer (PSO) for initial orbit determination for a chief and deputy scenario in the circular restricted three-body problem (CR3BP). The PSO is used to minimize the difference between actual and…
Proxy-apps, or mini-apps, are simple self-contained benchmark codes with performance-relevant kernels extracted from real applications. Initially used to facilitate software-hardware co-design, they are a crucial ingredient for serious…
Micromagnetic modelling provides the ability to simulate large magnetic systems accurately without the computational cost limitation imposed by atomistic modelling. Through micromagnetic modelling it is possible to simulate systems…
Fluid dynamics simulations with the lattice Boltzmann method (LBM) are very memory-intensive. Alongside reduction in memory footprint, significant performance benefits can be achieved by using FP32 (single) precision compared to FP64…
Electromagnetic (EM) imaging is widely applied in sensing for security, biomedicine, geophysics, and various industries. It is an ill-posed inverse problem whose solution is usually computationally expensive. Machine learning (ML)…
Being exact at both short- and long-time limits, the Gaussian approximation is widely used to calculate neutron incoherent inelastic scattering functions in liquids. However, to overcome a few numerical difficulties, extra physical…
Callaway's dual relaxation times model, which takes into account the normal and resistive scatterings of phonon, is used to describe the heat conduction in materials like graphene. For steady-state problems, the Callaway model is usually…
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules,…
In this paper we present a Monte Carlo study of the critical behavior of the easy axis anisotropic Heisenberg spin model in two dimensions. Based on the partial knowledge of the zeros of the energy probability distribution we determine with…