Lattice Boltzmann simulation of non-equilibrium flows using spectral multiple-relaxation-time collision modelPrediction of non-equilibrium flows is critical to space flight. In the present work we demonstrate that the recently developed spectral multiple-relaxation-time (SMRT) lattice Boltzmann (LB) model…Su Yan, Xiaowen Shan·Jan 20, 2024SaveLearn
Generative Model for Constructing Reaction Path from Initial to Final StatesMapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even…Akihide Hayashi, So Takamoto, Ju Li et al.·Jan 19, 2024SaveLearn
A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctionsNeural network wavefunctions optimized using the variational Monte Carlo method have been shown to produce highly accurate results for the electronic structure of atoms and small molecules, but the…Gil Goldshlager, Nilin Abrahamsen, Lin Lin·Jan 18, 2024SaveLearn
FSSH-2: Fewest Switches Surface Hopping with robust switching probabilityThis study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard…Leonardo Araujo, Caroline Lasser, Burkhard Schmidt·Jan 18, 2024SaveLearn
Unified theoretical description of thermal and nonthermal laser-induced ultrafast structural changes in solidsThe ultrafast dynamics of ions in solids following intense femtosecond laser excitation is governed by two fundamentally distinct yet interplaying effects. On one hand, the significant generation of…Bernd Bauerhenne, Martin E. Garcia·Jan 18, 2024SaveLearn
Soft, slender and active structures in fluids: embedding Cosserat rods in vortex methodsWe present a hybrid Eulerian-Lagrangian method for the direct simulation of three-dimensional, heterogeneous structures made of soft fibers and immersed in incompressible viscous fluids. Fiber-based…Arman Tekinalp, Yashraj Bhosale, Songyuan Cui et al.·Jan 17, 2024SaveLearn
Mechanism of O2 influence on the decomposition process of the eco-friendly gas insulating medium C4F7N/CO2The C4F7N/CO2/O2 gas mixture is the most promising eco-friendly gas insulation medium available. However, there are few studies on the mechanism of the influence of the buffer gas O2…Fanchao Ye, Yitian Chu, Pascal Brault et al.·Jan 17, 2024SaveLearn
Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matterReal-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there…Alina Kononov, Alexander J. White, Katarina A. Nichols et al.·Jan 16, 2024SaveLearn
On the theoretical framework for meniscus-guided manufacturing of large-area OPV modulesFor the manufacturing of thin films of solution-processable organic semiconductors, e.g. for organic photovoltaics (OPV), meniscus guided-coating techniques are the method of choice for large-scale…Fabian Gumpert, Annika Janßen, Robin Basu et al.·Jan 16, 2024SaveLearn
Enhancing Dynamical System Modeling through Interpretable Machine Learning Augmentations: A Case Study in Cathodic Electrophoretic DepositionWe introduce a comprehensive data-driven framework aimed at enhancing the modeling of physical systems, employing inference techniques and machine learning enhancements. As a demonstrative…Christian Jacobsen, Jiayuan Dong, Mehdi Khalloufi et al.·Jan 16, 2024SaveLearn
Optimal Design of Spur Gears using Particle Swarm OptimizationOptimizing the design of spur gears, regarding their mass or failure reduction, leads to reduced costs. The proposed work is aimed at using Particle Swarm Optimization (PSO) to solve single and…Ricardo Fitas, Carlos Fernandes, Carlos Conceição António·Jan 16, 2024SaveLearn
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte CarloWe propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique is tailored to…Abdulgani Annaberdiyev, Panchapakesan Ganesh, Jaron T. Krogel·Jan 12, 2024SaveLearn
Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in DiamondWe investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum…Arpan Kundu, Giulia Galli·Jan 12, 2024SaveLearn
Atmospheric chemistry surrogate modeling with sparse identification of nonlinear dynamicsModeling atmospheric chemistry is computationally expensive and limits the widespread use of atmospheric chemical transport models. This computational cost arises from solving high-dimensional…Xiaokai Yang, Lin Guo, Zhonghua Zheng et al.·Jan 11, 2024SaveLearn
Scientific Machine Learning Based Reduced-Order Models for Plasma Turbulence SimulationsThis paper investigates non-intrusive Scientific Machine Learning (SciML) Reduced-Order Models (ROMs) for plasma turbulence simulations. In particular, we focus on Operator Inference (OpInf) to build…Constantin Gahr, Ionut-Gabriel Farcas, Frank Jenko·Jan 11, 2024SaveLearn
High-topological-number skyrmions and phase transition in two-dimensional frustrated J1-J2 magnetsWith the rapidly expanded field of two-dimensional(2D) magnetic materials, the frustrated magnetic skyrmions are attracting growing interest recently. Here, based on hexagonal close-packed (HCP)…Hongliang Hu, Zhong Shen, Zheng Chen et al.·Jan 11, 2024SaveLearn
RiteWeight: Randomized Iterative Trajectory Reweighting for Steady-State Distributions Without Discretization ErrorA significant challenge in molecular dynamics (MD) simulations is ensuring that sampled configurations converge to the equilibrium or nonequilibrium stationary distribution of interest. Lack of…Sagar Kania, Robert J. Webber, Gideon Simpson et al.·Jan 11, 2024SaveLearn
Numerical Method for Modeling Nucleation and Growth of Particles that Prevents Numerical DiffusionState-of-the-art models for aerosol particle nucleation and growth from a cooling vapor primarily use a nodal method to numerically solve particle growth kinetics. In this method, particles that are…A. Khrabry, I. D. Kaganovich, S. Raman et al.·Jan 10, 2024SaveLearn
Computing the Committor with the Committor: an Anatomy of the Transition State EnsembleDetermining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical reactions, or protein…Peilin Kang, Enrico Trizio, Michele Parrinello·Jan 10, 2024SaveLearn
Error estimation for physics-informed neural networks with implicit Runge-Kutta methodsThe ability to accurately approximate trajectories of dynamical systems enables their analysis, prediction, and control. Neural network (NN)-based approximations have attracted significant interest…Jochen Stiasny, Spyros Chatzivasileiadis·Jan 10, 2024SaveLearn
Mitigating Spatial Error in the iterative-Quasi-Monte Carlo (iQMC) Method for Neutron Transport Simulations with Linear Discontinuous Source Tilting and Effective Scattering and Fission Rate TalliesThe iterative Quasi-Monte Carlo (iQMC) method is a recently proposed method for multigroup neutron transport simulations. iQMC can be viewed as a hybrid between deterministic iterative techniques,…Samuel Pasmann, Ilham Variansyah, C. T. Kelley et al.·Jan 8, 2024SaveLearn
Solutions to the Landau-Lifshitz-Gilbert equation in the frequency space: Discretization schemes for the dynamic-matrix approachThe dynamic matrix method addresses the Landau-Lifshitz-Gilbert (LLG) equation in the frequency domain by transforming it into an eigenproblem. Subsequent numerical solutions are derived from the…D. E. Gonzalez-Chavez, G. P. Zamudio, R. L. Sommer·Jan 5, 2024SaveLearn
First-principles calculations of the electronic and optical properties of penta-graphene monolayer: study of many-body effectsIn the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical…Babak Minaie, Seyed A. Ketabi, José M. De Sousa·Jan 5, 2024SaveLearn
Tailoring Frictional Properties of Surfaces Using Diffusion ModelsThis Letter introduces an approach for precisely designing surface friction properties using a conditional generative machine learning model, specifically a diffusion denoising probabilistic model…Even Marius Nordhagen, Henrik Andersen Sveinsson, Anders Malthe-Sørenssen·Jan 5, 2024SaveLearn
Carrier Selectivity and Passivation at the Group V elemental 2D Material--Si Interface of a PV DeviceThis study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the…Gurudayal Behera, K. R. Balasubramaniam, Aftab Alam·Jan 5, 2024SaveLearn