Dual-criteria time stepping for weakly compressible smoothed particle hydrodynamicsImplementing particle-interaction configuration and time integration are performance intensive essentials of particle-based methods. In this paper, a dual-criteria time-stepping method is proposed to…Chi Zhang, Massoud Rezavand, Xiangyu Hu·May 29, 2019SaveLearn
The role of Coulomb correlation in charge density wave of CuTeA quasi one-dimensional layered material, CuTe undergoes a charge density wave (CDW) transition in Te chains with a modulation vector of qCDW=(0.4, 0.0, 0.5). Despite the clear experimental…Sooran Kim, Bongjae Kim, Kyoo Kim·May 29, 2019SaveLearn
Multiple Boris integrators for particle-in-cell simulationWe construct Boris-type schemes for integrating the motion of charged particles in particle-in-cell (PIC) simulation. The new solvers virtually combine the 2-step Boris procedure arbitrary n times in…Seiji Zenitani, Tsunehiko N Kato·May 28, 2019SaveLearn
Transferable and extensible machine learning derived atomic charges for modeling hybrid nanoporous materialsNanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access…Vadim Korolev, Artem Mitrofanov, Ekaterina Marchenko et al.·May 28, 2019SaveLearn
Pseudo-differential representation of the metaplectic transform and its application to fast algorithmsThe metaplectic transform (MT), also known as the linear canonical transform, is a unitary integral mapping which is widely used in signal processing and can be viewed as a generalization of the…N. A. Lopez, I. Y. Dodin·May 28, 2019SaveLearn
Variational Multiscale Closures for Finite Element Discretizations Using the Mori-Zwanzig ApproachSimulation of multiscale problems remains a challenge due to the disparate range of spatial and temporal scales and the complex interaction between the resolved and unresolved scales. This work…Aniruddhe Pradhan, Karthik Duraisamy·May 28, 2019SaveLearn
Role of Ligand Conformation on Nanoparticle-Protein InteractionsEngineered biomedical nanoparticles (NP) administered via intravenous routes are prone to associate to serum proteins. The protein corona can mask the NP surface functionalization and hamper the…Federica Simonelli, Giulia Rossi, Luca Monticelli·May 28, 2019SaveLearn
Recovering missing CFD data for high-order discretizations using deep neural networks and dynamics learningData I/O poses a significant bottleneck in large-scale CFD simulations; thus, practitioners would like to significantly reduce the number of times the solution is saved to disk, yet retain the…Kevin T. Carlberg, Antony Jameson, Mykel J. Kochenderfer et al.·May 28, 2019SaveLearn
AI Feynman: a Physics-Inspired Method for Symbolic RegressionA core challenge for both physics and artificial intellicence (AI) is symbolic regression: finding a symbolic expression that matches data from an unknown function. Although this problem is likely to…Silviu-Marian Udrescu, Max Tegmark·May 27, 2019SaveLearn
Physics-informed Autoencoders for Lyapunov-stable Fluid Flow PredictionIn addition to providing high-profile successes in computer vision and natural language processing, neural networks also provide an emerging set of techniques for scientific problems. Such…N. Benjamin Erichson, Michael Muehlebach, Michael W. Mahoney·May 26, 2019SaveLearn
Parallelization of the inverse fast multipole method with an application to boundary element methodWe present an algorithm to parallelize the inverse fast multipole method (IFMM), which is an approximate direct solver for dense linear systems. The parallel scheme is based on a greedy coloring…Toru Takahashi, Chao Chen, Eric Darve·May 25, 2019SaveLearn
Automated Structure Discovery in Atomic Force MicroscopyAtomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments…Benjamin Alldritt, Prokop Hapala, Niko Oinonena et al.·May 24, 2019SaveLearn
Three-dimensional central-moments-based lattice Boltzmann method with external forcing: A consistent, concise and universal formulationThe cascaded or central-moments-based lattice Boltzmann method (CM-LBM) is a robust alternative to the more conventional BGK-LBM for the simulation of high-Reynolds number flows. Unfortunately, its…Alessandro De Rosis, Rongzong Huang, Christophe Coreixas·May 24, 2019SaveLearn
Moments of the anisotropic regularized κ-distributionsFor collisionless (or collision-poor) plasma populations which are well described by the κ-distribution functions (also known as the Kappa or Lorentzian power-laws) a macroscopic interpretation has…Klaus Scherer, Marian Lazar, Edin Husidic et al.·May 24, 2019SaveLearn
Analytic Continuation of Noisy Data Using Adams Bashforth ResNetWe propose a data-driven learning framework for the analytic continuation problem in numerical quantum many-body physics. Designing an accurate and efficient framework for the analytic continuation…Xuping Xie, Feng Bao, Thomas Maier et al.·May 24, 2019SaveLearn
Strain Induced Enhancement of Thermoelectric Properties of Monolayer WS2 through Valley DegeneracyTwo-dimensional transition metal dichalcogenides show great potential as promising thermoelectric materials due to their lower dimensionality, the unique density of states and quantum confinement of…Jayanta Bera, Satyajit Sahu·May 24, 2019SaveLearn
A hybrid analytical-numerical algorithm for determining the neuronal current via EEGIn this study, the neuronal current in the brain is represented using Helmholtz decomposition. It was shown in earlier work that data obtained via electroencephalography (EEG) are affected only by…Parham Hashemzadeh, A. S. Fokas, C. B. Schönlieb·May 23, 2019SaveLearn
Hydrodynamic behavior of the Pseudo-Potential lattice Boltzmann method for interfacial flowsThe lattice Boltzmann method (LBM) is routinely employed in the simulation of complex multiphase flows comprising bulk phases separated by non-ideal interfaces. LBM is intrinsically mesoscale with an…Daniele Chiappini, Xiao Xue, Mauro Sbragaglia et al.·May 23, 2019SaveLearn
Dynamical continuum simulation of condensed matter from first-principlesMacroscale continuum mechanics simulations rely on material properties stemming from the microscale, which are normally described using phenomenological equations of state (EOS). A method is proposed…Oliver Strickson, Nikos Nikiforakis, Emilio Artacho·May 23, 2019SaveLearn
High temperature ion-thermal behavior from average-atom calculationsAtom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the…Damian C. Swift, Mandy Bethkenhagen, Alfredo A. Correa et al.·May 22, 2019SaveLearn
Comment on "Topological Nodal-Net Semimetal in a Graphene Network Structure"Recently, a distinct topological semimetal, nodal-net semimetal, has been identified by Wang et al. through ab initio calculations [Phys. Rev. Lett. 120, 026402 (2018)]. The authors claimed that a…Tielei Song, Zhifeng Liu, Xin Cui·May 21, 2019SaveLearn
Solving Elliptic Interface Problems with Jump Conditions on Cartesian GridsWe present a simple numerical algorithm for solving elliptic equations where the diffusion coefficient, the source term, the solution and its flux are discontinuous across an irregular interface. The…Daniil Bochkov, Frederic Gibou·May 21, 2019SaveLearn
The Stabilized Explicit Variable-Load Solver with Machine Learning Acceleration for the Rapid Solution of Stiff Chemical KineticsIn this study, a fast and stable machine-learned hybrid algorithm implemented in TensorFlow for the integration of stiff chemical kinetics is introduced. Numerical solutions to differential equations…Kyle Buchheit, Opeoluwa Owoyele, Terry Jordan et al.·May 21, 2019SaveLearn
A new Fragile Points Method (FPM) in computational mechanics, based on the concepts of Point Stiffnesses and Numerical Flux CorrectionsIn this paper, a new method, named the Fragile Points Method (FPM), is developed for computer modeling in engineering and sciences. In the FPM, simple, local, polynomial, discontinuous and…Leiting Dong, Tian Yang, Kailei Wang et al.·May 21, 2019SaveLearn
Performance Enhancement for High-order Gas-kinetic Scheme Based on WENO-adaptive-order ReconstructionHigh-order gas-kinetic scheme (HGKS) has been well-developed in the past years. Abundant numerical tests including hypersonic flow, turbulence, and aeroacoustic problems, have been used to validate…Xing Ji, Kun Xu·May 21, 2019SaveLearn