Defect-Induced Magnetic Skyrmion in Two-Dimensional Chromium Tri-Iodide MonolayerChromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic fields or in…Ryan A. Beck, Lixin Lu, Peter V. Sushko et al.·Mar 4, 2021SaveLearn
Eulerian numerical modeling of contaminant transport in Lower Manhattan, New York City, from a point-source release under the dominant wind condition: Insights gained via LESReleased pollutants and poisonous chemicals in the highly-populated urban areas can spread via wind flow and affect the health, safety, and wellbeing of those close to the source and others…Wayne R. Oaks, Kevin Flora, Ali Khosronejad·Mar 3, 2021SaveLearn
The critical role of hot carrier cooling in optically excited structural transitionsThe hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms.…Wen-Hao Liu, Jun-Wei Luo, Shu-Shen Li et al.·Mar 3, 2021SaveLearn
Implementation of Quantum Machine Learning for Electronic Structure Calculations of Periodic Systems on Quantum Computing DevicesQuantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning…Shree Hari Sureshbabu, Manas Sajjan, Sangchul Oh et al.·Mar 2, 2021SaveLearn
Computing foaming flows across scales: from breaking waves to microfluidicsCrashing ocean waves, cappuccino froths and microfluidic bubble crystals are examples of foamy flows. Foamy flows are critical in numerous natural and industrial processes and remain notoriously…Petr Karnakov, Sergey Litvinov, Petros Koumoutsakos·Mar 2, 2021SaveLearn
Atomistic insights into hydrogen bonds of water around detonation nanodiamonds: effects of surface chemistry and dissolved ionsPrior studies on the effects of surface chemistry of detonation nanodiamonds (DNDs) on Hydrogen Bonds (HBs) of water have not unambiguously distinguished among three broad categories of HBs:…Farshad Saberi-Movahed, Donald W Brenner·Mar 2, 2021SaveLearn
High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-ExafmmBiomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights with less…Tingyu Wang, Christopher D. Cooper, Timo Betcke et al.·Mar 1, 2021SaveLearn
Manifold learning for coarse-graining atomistic simulations: Application to amorphous solidsWe introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained…Katiana Kontolati, Darius Alix-Williams, Nicholas M. Boffi et al.·Mar 1, 2021SaveLearn
Network Compression for Machine-Learnt Fluid SimulationsMulti-scale, multi-fidelity numerical simulations form the pillar of scientific applications related to numerically modeling fluids. However, simulating the fluid behavior characterized by the…Peetak Mitra, Vaidehi Venkatesan, Nomit Jangid et al.·Mar 1, 2021SaveLearn
Fully Atomistic Modeling of Realistic Plasmonic Materials: Assessing the Performance of Iterative SolversThe fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However, plasmonic…Piero Lafiosca, Tommaso Giovannini, Michele Benzi et al.·Feb 28, 2021SaveLearn
Robust Forecasting using Predictive Generalized Synchronization in Reservoir ComputingReservoir computers (RC) are a form of recurrent neural network (RNN) used for forecasting timeseries data. As with all RNNs, selecting the hyperparameters presents a challenge when training onnew…Jason A. Platt, Adrian S. Wong, Randall Clark et al.·Feb 28, 2021SaveLearn
NonlinearSchrodinger: Higher-Order Algorithms and Darboux Transformations for Nonlinear Schr\"odinger EquationsNonlinearSchrodinger.jl is a Julia package with a simple interface for studying solutions of nonlinear Schr\"odinger equations (NLSEs). In approximately ten lines of code, one can perform a…Omar A. Ashour·Feb 27, 2021SaveLearn
Machine Learning Techniques to Construct Patched Analog Ensembles for Data AssimilationUsing generative models from the machine learning literature to create artificial ensemble members for use within data assimilation schemes has been introduced in [Grooms QJRMS, 2020] as constructed…Lucia Minah Yang, Ian Grooms·Feb 27, 2021SaveLearn
On Boundary Conditions in the sub-mesh interaction of the Particle-Particle-Particle-Mesh AlgorithmThe Particle-Particle-Particle-Mesh algorithm elegantly extends the standard Particle-In-Cell scheme by direct summation of interaction that happens over distances below or around mesh size.…Tim Wyssling, Andreas Adelmann·Feb 27, 2021SaveLearn
A Generative Model for Extrapolation Prediction in Materials InformaticsWe report a deep generative model for regression tasks in materials informatics. The model is introduced as a component of a data imputer, and predicts more than 20 diverse experimental properties of…Kan Hatakeyama-Sato, Kenichi Oyaizu·Feb 27, 2021SaveLearn
Coupled nuclear and electron dynamics in the vicinity of a conical intersectionUltrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe…Thomas Schnappinger, Regina de Vivie-Riedle·Feb 26, 2021SaveLearn
Local micromorphic non-affine anisotropy for materials incorporating elastically bonded fibersThere has been increasing experimental evidence of non-affine elastic deformation mechanisms in biological soft tissues. These observations call for novel constitutive models which are able to…Sebastian Skatulla, Carlo Sansour, Georges Limbert·Feb 26, 2021SaveLearn
Impacts of surface chemistry and adsorbed ions on dynamics of water around detonation nanodiamond in aqueous salt solutionsWater near detonation nanodiamonds (DNDs) forms a Hydrogen Bond (HB) network, whose strength influences DNDs' fluorescence intensity and colloidal stability in aqueous suspensions. However, effects…Farshad Saberi-Movahed, Donald W Brenner·Feb 26, 2021SaveLearn
A Novel Finite Difference Method for Euler Equations in 2D Unstructured MeshesFinite difference method was extended to unstructured meshes to solve Euler equations. The spatial discretization is made of two steps. First, numerical fluxes are computed at the middle point of…Meiyuan Zhen, Kun Qu, Jinsheng Cai·Feb 25, 2021SaveLearn
udkm1Dsim -- A Python toolbox for simulating 1D ultrafast dynamics in condensed matterThe udkm1Dsim toolbox is a collection of Python classes and routines to simulate the thermal, structural, and magnetic dynamics after laser excitation as well as the according X-ray scattering…Daniel Schick·Feb 24, 2021SaveLearn
Energy-consistent finite difference schemes for compressible hydrodynamics and magnetohydrodynamics using nonlinear filteringIn this paper, an energy-consistent finite difference scheme for the compressible hydrodynamic and magnetohydrodynamic (MHD) equations is introduced. For the compressible magnetohydrodynamics, an…Haruhisa Iijima·Feb 24, 2021SaveLearn
A discontinuous Galerkin method based on a hierarchical orthogonal basis for Lagrangian hydrodynamics on curvilinear gridsWe present a new high-order accurate Lagrangian discontinuous Galerkin (DG) hydrodynamic method to simulate material dynamics (for e.g., gasses, fluids, and solids) with up to fourth-order accuracy…Xiaodong Liu, Nathaniel R. Morgan, Evan J. Lieberman et al.·Feb 23, 2021SaveLearn
Population Control Bias and Importance Sampling in Full Configuration Interaction Quantum Monte CarloPopulation control is an essential component of any projector Monte Carlo algorithm. This control mechanism usually introduces a bias in the sampled quantities that is inversely proportional to the…Khaldoon Ghanem, Niklas Liebermann, Ali Alavi·Feb 22, 2021SaveLearn
Analysis methods and code for very high-precision mass measurements of unstable isotopesWe present a robust analysis code developed in the Python language and incorporating libraries of the ROOT data analysis framework for the state-of-the-art mass spectrometry method called…Jonas Karthein, Dinko Atanasov, Klaus Blaum et al.·Feb 20, 2021SaveLearn
Global optimization of atomic structures with gradient-enhanced Gaussian process regressionDetermination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties…Sami Kaappa, Estefanía Garijo del Río, Karsten Wedel Jacobsen·Feb 20, 2021SaveLearn