计算物理
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical reactions, or protein folding. In all these phenomena, the…
The determination of efficient collective variables is crucial to the success of many enhanced sampling methods. As inspired by previous discrimination approaches, we first collect a set of data from the different metastable basins. The…
This workshop report from "Shaping the Digital Future of ErUM Research: Sustainability & Ethics" (Aachen, 2025) reviews progress on sustainability measures in data-intensive ErUM-Data research since the 2023 call-to-action on resource-aware…
In this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduce an SOG splitting of the pressure-related $1/r^3$ kernel,…
Atomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanced sampling approach based on the committor function,…
Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex, unphysical formulas when searching a vast space…
A major challenge in light-matter simulations is bridging the disparate time and length scales of electrodynamics and molecular dynamics. Current computational approaches often rely on heuristic approximations of either the electromagnetic…
The finite difference time domain method is one of the simplest and most popular methods in computational electromagnetics. This work considers two possible ways of generalising it to a meshless setting by employing local radial basis…
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria…
Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…
The design of RFIC often involves exploring a large number of design variations in an invariant background composed of the processing stack and unchanged circuit blocks. Conventional electromagnetic solvers require a full-domain simulation…
The Direct Simulation Monte Carlo (DSMC) method is the gold standard for non-equilibrium rarefied gas dynamics, yet its computational cost can be prohibitive, especially for near-continuum regimes and high-fidelity \emph{ab initio}…
This work presents a novel strategy to address Navier-Stokes modelling errors arising on first-nearest neighbour lattice Boltzmann (LB) methods and introduces fully local corrections through Onsager-Regularized (OReg) non-equilibrium…
Recent efforts to improve the predictability of TALYS-2.0 calculated charged-particle residual product cross sections have focused on adjusting parameters related to the optical model potential and pre-equilibrium process. Although adjusted…
Accurately modeling the structural reconstruction and thermodynamic behavior of van der Waals (vdW) heterostructures remains a significant challenge due to the limitations of conventional force fields in capturing their complex mechanical,…
This work presents a generalized, assumption-free, and stencil-independent theoretical analyses of the recently proposed Onsager-Regularized (OReg) lattice Boltzmann (LB) method [Jonnalagadda et al., Phys. Rev. E 104, 015313 (2021)] and…
One of the most popular methods employed in computational electromagnetics is the Finite Difference Time Domain (FDTD) method. We generalise it to a meshless setting using the Radial Basis Function generated Finite Difference (RBF-FD)…
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmonic reference and require three successive corrections to…
In Monte Carlo radiation transport calculations, Woodcock-delta tracking is a common alternative to the more popular surface tracking technique. In this work we introduce a delta-tracking algorithm that tallies fluxes to a structured…
Scientific machine learning (SciML) provides a structured approach to integrating physical knowledge into data-driven modeling, offering significant potential for advancing hydrological research. In recent years, multiple methodological…