A continuum contact model for friction between graphene sheets that accounts for surface anisotropy and curvatureUnderstanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes…Aningi Mokhalingam, Shakti S. Gupta, Roger A. Sauer·May 18, 2023SaveLearn
The Virtual Research Environment: towards a comprehensive analysis platformThe Virtual Research Environment is an analysis platform developed at CERN serving the needs of scientific communities involved in European Projects. Its scope is to facilitate the development of…Elena Gazzarrini, Enrique Garcia, Domenic Gosein et al.·May 17, 2023SaveLearn
NAS-PINN: Neural architecture search-guided physics-informed neural network for solving PDEsPhysics-informed neural network (PINN) has been a prevalent framework for solving PDEs since proposed. By incorporating the physical information into the neural network through loss functions, it can…Yifan Wang, Linlin Zhong·May 17, 2023SaveLearn
Scalable Flow Simulations with the Lattice Boltzmann MethodThe primary goal of the EuroHPC JU project SCALABLE is to develop an industrial Lattice Boltzmann Method (LBM)-based computational fluid dynamics (CFD) solver capable of exploiting current and future…Markus Holzer, Jayesh Badwaik, Radim Vavrik et al.·May 17, 2023SaveLearn
Gradient-Annihilated PINNs for Solving Riemann Problems: Application to Relativistic HydrodynamicsWe present a novel methodology based on Physics-Informed Neural Networks (PINNs) for solving systems of partial differential equations admitting discontinuous solutions. Our method, called…Antonio Ferrer-Sánchez, José D. Martín-Guerrero, Roberto Ruiz de Austri et al.·May 15, 2023SaveLearn
Exciton-Enhanced Spontaneous Parametric Down-Conversion in Two-Dimensional CrystalsWe show that excitonic resonances and interexciton transitions can enhance the probability of spontaneous parametric down-conversion, a second-order optical response which generates entangled photon…Fengyuan Xuan, MingRui Lai, Yaze Wu et al.·May 15, 2023SaveLearn
Large-scale machine-learning molecular dynamics simulation of primary radiation damage in tungstenSimulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic…Jiahui Liu, Jesper Byggmastar, Zheyong Fan et al.·May 14, 2023SaveLearn
Derivation of the Ghost Gutzwiller Approximation from Quantum Embedding principles: the Ghost Density Matrix Embedding TheoryEstablishing the underlying links between the diverse landscape of theoretical frameworks for simulating strongly correlated matter is crucial for advancing our understanding of these systems. In…Nicola Lanatà·May 13, 2023SaveLearn
An effective initial particle sampling technique for Monte Carlo reactor transient simulationsWe propose a technique to effectively sample initial neutron and delayed neutron precursor particles for Monte Carlo (MC) simulations of typical off-critical reactor transients. The technique can be…Ilham Variansyah, Ryan G. McClarren·May 12, 2023SaveLearn
High-fidelity treatment for object movement in time-dependent Monte Carlo transport simulationsWe investigate the use of time-dependent surfaces in Monte Carlo transport simulation to accurately model prescribed, continuous object movements. The performance of the continuous time-dependent…Ilham Variansyah, Ryan G. McClarren·May 12, 2023SaveLearn
Development of MC/DC: a performant, scalable, and portable Python-based Monte Carlo neutron transport codeWe discuss the current development of MC/DC (Monte Carlo Dynamic Code). MC/DC is primarily designed to serve as an exploratory Python-based MC transport code. However, it seeks to offer improved…Ilham Variansyah, J. P. Morgan, Jordan Northrop et al.·May 12, 2023SaveLearn
Density of states of a 2D system of soft--sphere fermions by path integral Monte Carlo simulationsThe Wigner formulation of quantum mechanics is used to derive a new path integral representation of quantum density of states. A path integral Monte Carlo approach is developed for the numerical…V. Filinov, P. Levashov, A. Larkin·May 12, 2023SaveLearn
VC-PINN: Variable Coefficient Physical Information Neural Network For Forward And Inverse PDE Problems with Variable CoefficientThe paper proposes a deep learning method specifically dealing with the forward and inverse problem of variable coefficient partial differential equations -- Variable Coefficient Physical Information…Zhengwu Miao, Yong Chen·May 12, 2023SaveLearn
Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space CalculationsSPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides…Boqin Zhang, Xin Jing, Qimen Xu et al.·May 12, 2023SaveLearn
Point convolutional neural network algorithm for Ising model ground state research based on spring vibrationThe ground state search of the Ising model can be used to solve many combinatorial optimization problems. Under the current computer architecture, an Ising ground state search algorithm suitable for…Zhelong Jiang, Gang Chen, Ruixiu Qiao et al.·May 12, 2023SaveLearn
Fully quantum algorithm for lattice Boltzmann methods with application to partial differential equationsFluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow…Sriharsha Kocherla, Zhixin Song, Fatima Ezahra Chrit et al.·May 11, 2023SaveLearn
Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy dataWe present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte…William Z. Van Benschoten, Laura Weiler, Gabriel J. Smith et al.·May 11, 2023SaveLearn
A method for automated regression test in scientific computing libraries: illustration with SPHinXsysScientific computing libraries, either being in-house or open-source, have experienced enormous progress in both engineering and scientific research. It is therefore essential to ensure that the…Bo Zhang, Chi Zhang, Xiangyu Hu·May 11, 2023SaveLearn
Physics-enhanced neural networks for equation-of-state calculationsRapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynamic codes to model…Timothy J. Callow, Jan Nikl, Eli Kraisler et al.·May 11, 2023SaveLearn
Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvationThe Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element…Michal Bosy, Matthew W. Scroggs, Timo Betcke et al.·May 10, 2023SaveLearn
Seismological Understanding of Accelerogram Amplitude Scaling for Engineers with Implications to Seismic Risk AnalysisDue to the paucity of strong recorded accelerograms, earthquake engineering analysis relies on accelerogram amplitude scaling for structural damage/collapse assessment and target spectrum matching.…Somayajulu L. N. Dhulipala·May 9, 2023SaveLearn
An optimal-transport finite-particle method for mass diffusionWe formulate a class of velocity-free finite-particle methods for mass transport problems based on a time-discrete incremental variational principle that combines entropy and the cost of particle…Anna Pandolfi, Laurent Stainier, Michael Ortiz·May 9, 2023SaveLearn
Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as test case for Lattice Boltzmann -- All Atom Molecular Dynamics CouplingPhysiological solvent flows surround biological structures triggering therein collective motions. Notable examples are virus/host-cell interactions and solvent-mediated allosteric regulation. The…Marco Lauricella, Letizia Chiodo, Fabio Bonaccorso et al.·May 8, 2023SaveLearn
Accurate Estimation of Transport Coefficients Using Model-free Time Correlation Functions in Equilibrium SimulationsTransport coefficients, such as the diffusion coefficient and shear viscosity, are important material properties that are calculated in computer simulations. In this study, the criterion for the best…Xin Liu, Xuhong Guo, Qi Liao·May 8, 2023SaveLearn
Twist-Dependent Anisotropic Thermal Conductivity in Homogeneous MoS2 StacksThermal transport property of homogeneous twisted molybdenum disulfide (MoS2) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The…Wenwu Jiang, Ting Liang, Jianbin Xu et al.·May 6, 2023SaveLearn