Related papers: Performance of the BGSDC integrator for computing …
Molecular dynamics is often considered as a numerical experiment. The error bars on the results are therefore mandatory, but sometimes difficult to determine and computationally demanding. As a low-cost approach, we describe the application…
Non-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model linking these dynamics to neuromorphic…
We establish a theoretical framework for exploring the quantum dynamics of finite ultracold bosonic ensembles based on the Born-Bogoliubov-Green-Kirkwood-Yvon (BBGKY) hierarchy of equations of motion for few-particle reduced density…
Data-driven methods (DDMs), such as deep neural networks, offer a generic approach to integrated data analysis (IDA), integrated diagnostic-to-control (IDC) workflows through data fusion (DF), which includes multi-instrument data fusion…
We investigate the ability of current and third-generation gravitational wave (GW) detectors to determine the delay time distribution (DTD) of binary neutron stars (BNS) through a direct measurement of the BNS merger rate as a function of…
Obtaining a thermodynamically accurate phase diagram through numerical calculations is a computationally expensive problem that is crucially important to understanding the complex phenomena of solid state physics, such as superconductivity.…
The mean values of a many-body Hamiltonian including a proton-neutron pairing term and matrix elements of one-, two- and four-body operators within a basis of particle number projected BCS states, are analytically expressed in terms of a…
To enable an accurate determination of oscillation parameters, accelerator-based neutrino experiments require detailed simulations of nuclear interaction physics in the GeV regime. While substantial effort from both theory and experiment is…
Bayesian Neural Networks (BNNs) provide superior estimates of uncertainty by generating an ensemble of predictive distributions. However, inference via ensembling is resource-intensive, requiring additional entropy sources to generate…
3D Gaussian Splatting (3DGS) has recently gained popularity as a faster alternative to Neural Radiance Fields (NeRFs) in 3D reconstruction and view synthesis methods. Leveraging the spatial information encoded in 3DGS, this work proposes…
We develop a novel fast iterative moment method for the steady-state simulation of near-continuum flows, which are modeled by the high-order moment system derived from the Boltzmann-BGK equation. The fast convergence of the present method…
Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to…
We employ Gaussian process (GP) regression to adjust for systematic errors in D3-type dispersion corrections introducing the associated, statistically improved model D3-GP. We generated a data set containing interaction energies for 1,248…
A Bayesian optimization framework is used to investigate scenarios for disruptions mitigated with combined deuterium and neon injection in ITER. The optimization cost function takes into account limits on the maximum runaway current, the…
This study presents a reconstruction of the Gaussian Beam Tracing solution using CUDA, with a particular focus on the utilisation of GPU acceleration as a means of overcoming the performance limitations of traditional CPU algorithms in…
Molecular dynamics simulations yield large amounts of trajectory data. For their durable storage and accessibility an efficient compression algorithm is paramount. State of the art domain-specific algorithms combine quantization, Huffman…
The ionic environment of biomolecules strongly influences their structure, conformational stability, and inter-molecular interactions.This paper introduces GIBS, a grand-canonical Monte Carlo (GCMC) simulation program for computing the…
The gamma-index dose comparison tool has been widely used to compare dose distributions in cancer radiotherapy. The accurate calculation of gamma-index requires an exhaustive search of the closest Euclidean distance in the high-resolution…
For computational fluid dynamics (CFD), the generalized Riemann problem (GRP) solver and the gas-kinetic kinetic scheme (GKS) provide a time-accurate flux function starting from a discontinuous piecewise linear flow distributions around…
An improved Boris algorithm for simulating the motion of charged particles in electromagnetic fields has been developed. This enhancement addresses the issue of inaccurate fast-scale cyclotron phase calculations present in the original…