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The direct deep learning simulation for multi-scale problems remains a challenging issue. In this work, a novel higher-order multi-scale deep Ritz method (HOMS-DRM) is developed for thermal transfer equation of authentic composite materials…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
Inverse design of large-area metasurfaces can potentially exploit the full parameter space that such devices offer and achieve highly efficient multifunctional flat optical elements. However, since practically useful flat optics elements…
Accurate and high-resolution Earth system model (ESM) simulations are essential to assess the ecological and socio-economic impacts of anthropogenic climate change, but are computationally too expensive to be run at sufficiently high…
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
In the present work, we illustrate the process of constructing a simplified model for complex multi-scale combustion systems. To this end, reduced models of homogeneous ideal gas mixtures of methane and air are first obtained by the novel…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Being able to effectively locate saddle (and other fixed) points in dynamical systems holds tremendous implications in a number of applications in engineering and science, among which the study of rare events in molecular simulations stands…
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…
Digital twins have emerged as a key technology for optimizing the performance of engineering products and systems. High-fidelity numerical simulations constitute the backbone of engineering design, providing an accurate insight into the…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the…
We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
There exist several methods for simulating biological and physical systems as represented by chemical reaction networks. Systems with low numbers of particles are frequently modelled as discrete-state Markov jump processes and are typically…
High-fidelity simulations of mixing and combustion processes are generally computationally demanding and time-consuming, hindering their wide application in industrial design and optimization. The present study proposes parametric reduced…