Theoretical Modelling of High-Resolution X-Ray Absorption Spectra at Uranium M4 EdgeWe investigate the origin of satellite features that appear in the high-resolution x-ray absorption spectra measured at the uranium M 4 edge in compounds where the uranium atoms are in the U 6+…J. Kolorenc, K. Kvashnina·Oct 9, 2020SaveLearn
A symmetry-preserving second-order time-accurate PISO-based methodA new conservative symmetry-preserving second-order time-accurate PISO-based pressure-velocity coupling for solving the incompressible Navier-Stokes equations on unstructured collocated grids is…Ed M. J. Komen, Jannes A. Hopman, Edo M. A. Frederix et al.·Oct 8, 2020SaveLearn
Solving non-linear integral equations for laser pulse retrieval with Newton's methodWe present an algorithm based on numerical techniques that have become standard for solving nonlinear integral equations: Newton's method, homotopy continuation, the multilevel method and random…Michael Jasiulek·Oct 8, 2020SaveLearn
Numerical scheme for the far-out-of-equilibrium time-dependent Boltzmann collision operator: 1D second-degree momentum discretisation and adaptive time steppingStudy of far-from-equilibrium thermalization dynamics in quantum materials, including the dynamics of different types of quasiparticles, is becoming increasingly crucial. However, the inherent…Indrajit Wadgaonkar, Rishabh Jain, Marco Battiato·Oct 7, 2020SaveLearn
Modeling of Nuclear Waste Forms: State-of-the-Art and PerspectivesComputational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the…Piotr. M. Kowalski, Steve Lange, Guido Deissmann et al.·Oct 7, 2020SaveLearn
Diffusion of Fractal Particles in a Fractal FluidAnomalous short- and long-time self-diffusion of non-overlapping fractal particles on a percolation cluster with spreading dimension 1.67(2) is studied by dynamic Monte Carlo simulations. As…Marco Heinen·Oct 7, 2020SaveLearn
MCNNTUNES: tuning Shower Monte Carlo generators with machine learningThe parameters tuning of event generators is a research topic characterized by complex choices: the generator response to parameter variations is difficult to obtain on a theoretical basis, and…Marco Lazzarin, Simone Alioli, Stefano Carrazza·Oct 5, 2020SaveLearn
Second-order discontinuous Galerkin flood model: comparison with industry-standard finite volume modelsFinite volume (FV) numerical solvers of the two-dimensional shallow water equations are core to industry-standard flood models. The second-order Discontinuous Galerkin (DG2) alternative, although a…Janice Lynn Ayog, Georges Kesserwani, James Shaw et al.·Oct 5, 2020SaveLearn
Lattice Boltzmann scheme for hydrodynamic equation of phonon transportIn this work, a lattice Boltzmann scheme is developed for numerical solution of the phonon Boltzmann equation under Callaway's dual relaxation model in the hydrodynamic limit. Through a…Yangyu Guo, Moran Wang·Oct 5, 2020SaveLearn
Data Augmentation at the LHC through Analysis-specific Fast Simulation with Deep LearningWe present a fast simulation application based on a Deep Neural Network, designed to create large analysis-specific datasets. Taking as an example the generation of W+jet events produced in sqrt(s)=…Cheng Chen, Olmo Cerri, Thong Q. Nguyen et al.·Oct 5, 2020SaveLearn
A consistent and conservative volume distribution algorithm and its applications to multiphase flows using Phase-Field modelsIn the present study, the multiphase volume distribution problem, where there can be an arbitrary number of phases, is addressed using a consistent and conservative volume distribution algorithm. The…Ziyang Huang, Guang Lin, Arezoo M. Ardekani·Oct 5, 2020SaveLearn
Special Functions and HHL Quantum Algorithm for Solving Moving Boundary Value Problems Occurring in Electric Contact PhenomenaThis is a series of studies devoted to modeling and solving heat and mass transfer problems occurring in electric contacts where we employ and develop mathematical apparatus along with quantum…Merey M. Sarsengeldin, Zuhair M. Nashed·Oct 4, 2020SaveLearn
A discontinuous Galerkin method for a diffuse-interface model of immiscible two-phase flows with soluble surfactantA numerical method using discontinuous polynomial approximations is formulated for solving a phase-field model of two immiscible fluids with a soluble surfactant. The scheme recovers the Langmuir…Deep Ray, Chen Liu, Beatrice Riviere·Oct 4, 2020SaveLearn
Uncertainty relations for the Hohenberg-Kohn theoremHow does charge density constrain many-body wavefunctions in nature? The Hohenberg-Kohn theorem for non-relativistic, interacting many-body Schr\"odinger systems is well-known and was proved using…Purnima Ghale·Oct 4, 2020SaveLearn
Improving the Exploration of High Dimensional Free Energy Landscape by a Combination of Temperature Accelerated Sliced Sampling and Parallel BiasingBiased sampling methods such as the Temperature Accelerated Sliced Sampling (TASS), which can explore high dimensional collective variable (CV) space, is of great interest in free energy…Abhinav Gupta, Shivani Verma, Nisanth N. Nair·Oct 4, 2020SaveLearn
Multiphysics flow simulations using D3Q19 lattice Boltzmann methods based on central momentsIn a recent work [A. De Rosis, R. Huang, and C. Coreixas, "Universal formulation of central-moments-based lattice Boltzmann method with external forcing for the simulation of multiphysics phenomena",…Alessandro De Rosis, Christophe Coreixas·Oct 4, 2020SaveLearn
A random batch Ewald method for particle systems with Coulomb interactionsWe develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an O(N) complexity in each step of…Shi Jin, Lei Li, Zhenli Xu et al.·Oct 4, 2020SaveLearn
Space-Time Computation and Visualization of the Electromagnetic Fields and Potentials Generated by Moving Point ChargesWe present a computational methodology to directly calculate and visualize the directional components of the Coulomb, radiation, and total electromagnetic fields, as well as the scalar and vector…Matthew J. Filipovich, Stephen Hughes·Oct 4, 2020SaveLearn
An energy-splitting high order numerical method for multi-material flowsThis chapter deals with multi-material flow problems by a kind of effective numerical methods, based on a series of reduced forms of the Baer-Nunziato (BN) model. Numerical simulations often face a…Xin Lei, Jiequan Li·Oct 4, 2020SaveLearn
Rotation symmetry of the multiple-relaxation-time collision modelIn the Hermite-expansion-based multiple-relaxation-time lattice Boltzmann (LB) model [Shan & Chen, Int. J. Mod. Phys. C, 18, 635, (2007)], a separate relaxation time is assigned to each of the…Xuhui Li, Xiaowen Shan·Oct 4, 2020SaveLearn
MFPC-Net: Multi-fidelity Physics-Constrained Neural ProcessIn this work, we propose a network which can utilize computational cheap low-fidelity data together with limited high-fidelity data to train surrogate models, where the multi-fidelity data are…Yating Wang, Guang Lin·Oct 3, 2020SaveLearn
End-to-End Differentiable Molecular Mechanics Force Field ConstructionMolecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in…Yuanqing Wang, Josh Fass, Benjamin Kaminow et al.·Oct 2, 2020SaveLearn
Reversible tuning the optical properties of defective TMDs monolayersPotential applications of monolayer of transition metal dichalcogenides (TMDs) in optoelectronic and flexible devices are under heavy investigation. Although TMDs monolayers are highly robust to…Mohammad Bahmani, Michael Lorke, Mahdi Faghihnasiri et al.·Oct 2, 2020SaveLearn
PYG4OMETRY: a Python library for the creation of Monte Carlo radiation transport physical geometriesCreating and maintaining computer readable geometries for use in Monte Carlo Radiation Transport (MCRT) simulations is an error-prone and time-consuming task. Simulating a system often requires…Stewart Boogert, Andrey Abramov, Laurence Nevay et al.·Oct 2, 2020SaveLearn
A consistent and conservative Phase-Field method for multiphase incompressible flowsA consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The…Ziyang Huang, Guang Lin, Arezoo M. Ardekani·Oct 2, 2020SaveLearn