Preconditioned BFGS-based Uncertainty Quantification in elastic Full Waveform InversionFull Waveform Inversion (FWI) plays a vital role in reconstructing geophysical structures. The Uncertainty Quantification regarding the inversion results is equally important but has been missing out…Qiancheng Liu, Stephen Beller, Wenjie Lei et al.·Sep 26, 2020SaveLearn
Lossy Checkpoint Compression in Full Waveform Inversion: a case study with ZFPv0.5.5 and the Overthrust ModelThis paper proposes a new method that combines check-pointing methods with error-controlled lossy compression for large-scale high-performance Full-Waveform Inversion (FWI), an inverse problem…Navjot Kukreja, Jan Hueckelheim, Mathias Louboutin et al.·Sep 26, 2020SaveLearn
Wetting boundary conditions for multicomponent pseudopotential lattice BoltzmannThe implementation of boundary conditions is among the most challenging parts of modeling fluid flow through channels and complex media. Here, we show that the existing methods to deal with…Rodrigo C. V. Coelho, Catarina B. Moura, Margarida M. Telo da Gama et al.·Sep 26, 2020SaveLearn
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic OrbitalsWe present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis…Peize Lin, Xinguo Ren, Lixin He·Sep 26, 2020SaveLearn
Scattering from layered seafloors: Comparisons between theory and integral equationsAcoustic scattering from layered seafloors exhibits dependence on both the mean geoacoustic layering, as well as the roughness properties of each layer. Several theoretical treatments of this…Derek R. Olson, Darrell Jackson·Sep 25, 2020SaveLearn
PairDiagSph: Generalization of the Exact Pairing Diagonalization Program for Spherical SystemsWe present an efficient program for the exact diagonalization solution of the pairing Hamiltonian in spherical systems with rotational invariance based on the SU(2) quasi-spin algebra. The basis…Xiaoyu Liu, Chong Qi, Xin Guan et al.·Sep 25, 2020SaveLearn
Two-dimensional simulated tempering for the isobaric-isothermal ensemble with fast on-the-fly weight determinationWe propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated…Hiromune Wada, Yuko Okamoto·Sep 25, 2020SaveLearn
A physics-informed operator regression framework for extracting data-driven continuum modelsThe application of deep learning toward discovery of data-driven models requires careful application of inductive biases to obtain a description of physics which is both accurate and robust. We…Ravi G. Patel, Nathaniel A. Trask, Mitchell A. Wood et al.·Sep 25, 2020SaveLearn
Sparse nonlinear models of chaotic electroconvectionConvection is a fundamental fluid transport phenomenon, where the large-scale motion of a fluid is driven, for example, by a thermal gradient or an electric potential. Modeling convection has given…Yifei Guan, Steven L. Brunton, Igor Novosselov·Sep 24, 2020SaveLearn
A compute-bound formulation of Galerkin model reduction for linear time-invariant dynamical systemsThis work aims to advance computational methods for projection-based reduced order models (ROMs) of linear time-invariant (LTI) dynamical systems. For such systems, current practice relies on ROM…Francesco Rizzi, Eric J. Parish, Patrick J. Blonigan et al.·Sep 24, 2020SaveLearn
Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integrationAccurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms,…Tobias Dornheim, Michele Invernizzi, Jan Vorberger et al.·Sep 23, 2020SaveLearn
Probing atomic-scale symmetry breaking by rotationally invariant machine learning of multidimensional electron scatteringThe 4D scanning transmission electron microscopy (STEM) method has enabled mapping of the structure and functionality of solids on the atomic scale, yielding information-rich data sets containing…Mark P. Oxley, Maxim Ziatdinov, Ondrej Dyck et al.·Sep 22, 2020SaveLearn
Data-Driven Acceleration of Thermal Radiation Transfer Calculations with the Dynamic Mode Decomposition and a Sequential Singular Value DecompositionWe present a method for accelerating discrete ordinates radiative transfer calculations for radiative transfer. Our method works with nonlinear positivity fixes, in contrast to most acceleration…Ryan G. McClarren, Terry S. Haut·Sep 22, 2020SaveLearn
Influence of Topology and Porosity on Size Effects in Stripes of Cellular Material with Honeycomb Structure under Shear, Tension and BendingCellular solids are known to exhibit size effects, i.e., differences in the apparent effective elastic moduli, when the specimen size becomes comparable to the cell size. The present contribution…Rinh Dinh Pham, Geralf Hütter·Sep 22, 2020SaveLearn
Distributed deep reinforcement learning for simulation controlSeveral applications in the scientific simulation of physical systems can be formulated as control/optimization problems. The computational models for such systems generally contain hyperparameters,…Suraj Pawar, Romit Maulik·Sep 22, 2020SaveLearn
Deep learning regression for inverse quantum scatteringIn this work we study the inverse quantum scattering via deep learning regression, which is implemented via a Multilayer Perceptron. A step-by-step method is provided in order to obtain the potential…A. C. Maioli·Sep 21, 2020SaveLearn
Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulationIn this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is…Fatemeh Rezaee, Farrokh Yousefi, Farhad Khoeini·Sep 21, 2020SaveLearn
Volume-Scaled Common Nearest Neighbor Clustering Algorithm with Free-Energy HierarchyThe combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of molecular systems with…R. Gregor Weiß, Benjamin Ries, Shuzhe Wang et al.·Sep 18, 2020SaveLearn
Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential StudyWe propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal…Qianrui Liu, Junyi Li, Mohan Chen·Sep 18, 2020SaveLearn
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physicsIncluding prior knowledge is important for effective machine learning models in physics, and is usually achieved by explicitly adding loss terms or constraints on model architectures. Prior knowledge…Li Li, Stephan Hoyer, Ryan Pederson et al.·Sep 17, 2020SaveLearn
Hysteresis and Linear Stability Analysis on Multiple Steady-State Solutions to the Poisson--Nernst--Planck equations with Steric InteractionsIn this work, we numerically study linear stability of multiple steady-state solutions to a type of steric Poisson--Nernst--Planck (PNP) equations with Dirichlet boundary conditions, which are…Jie Ding, Hui Sun, Shenggao Zhou·Sep 17, 2020SaveLearn
An Eulerian Vlasov-Fokker-Planck Algorithm for Spherical Implosion Simulations of Inertial Confinement Fusion CapsulesWe present a numerical algorithm that enables a phase-space adaptive Eulerian Vlasov-Fokker-Planck (VFP) simulation of an inertial confinement fusion (ICF) capsule implosion. The approach relies on…William T. Taitano, Brett D. Keenan, Luis Chacon et al.·Sep 17, 2020SaveLearn
Rotation by shape change, autonomous molecular motors and effective timecrystalline dynamicsA deformable body can rotate even with no angular momentum, simply by changing its shape. A good example is a falling cat, how it maneuvers in air to land on its feet. Here a first principles…Xubiao Peng, Jin Dai, Antti J. Niemi·Sep 16, 2020SaveLearn
Near-field simulations of pellet ablation for disruptions mitigation in tokamaksDetailed numerical studies of the ablation of a single neon pellet in the plasma disruption mitigation parameter space have been performed. Simulations were carried out using FronTier, a hydrodynamic…Nicolas Bosviel, Paul B. Parks, Roman Samulyak·Sep 15, 2020SaveLearn
A high-order semi-Lagrangian method for the consistent Monte-Carlo solution of stochastic Lagrangian drift-diffusion models coupled with Eulerian discontinuous spectral element methodThe explicit semi-Lagrangian method method for solution of Lagrangian transport equations as developed in [Natarajan and Jacobs, Computer and Fluids, 2020] is adopted for the solution of stochastic…H. Natarajan, P. P. Popov, G. B. Jacobs·Sep 15, 2020SaveLearn