Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systemsOver the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of precision. An…Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade et al.·Dec 17, 2019SaveLearn
Large-scale simulation of shallow water waves with computation only on small staggered patchesThe multiscale patch scheme is built from given small micro-scale simulations of complicated physical processes to empower large macro-scale simulations. By coupling small patches of simulations over…J. E. Bunder, J. Divahar, Ioannis G. Kevrekidis et al.·Dec 17, 2019SaveLearn
Reliable computational prediction of supramolecular ordering of complex molecules under electrochemical conditionsWe propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one…Benedikt Hartl, Shubham Sharma, Oliver Brügner et al.·Dec 16, 2019SaveLearn
Deep learning Markov and Koopman models with physical constraintsThe long-timescale behavior of complex dynamical systems can be described by linear Markov or Koopman models in a suitable latent space. Recent variational approaches allow the latent space…Andreas Mardt, Luca Pasquali, Frank Noé et al.·Dec 16, 2019SaveLearn
A comparison between bottom-discontinuity numerical treatments in the DG frameworkIn this work, using a unified framework consisting of third-order accurate discontinuous Galerkin schemes, we perform a comparison between five different numerical approaches to the free-surface…Valerio Caleffi, Alessandro Valiani, Gang Li·Dec 16, 2019SaveLearn
Parameter-Conditioned Sequential Generative Modeling of Fluid FlowsThe computational cost associated with simulating fluid flows can make it infeasible to run many simulations across multiple flow conditions. Building upon concepts from generative modeling, we…Jeremy Morton, Freddie D. Witherden, Mykel J. Kochenderfer·Dec 14, 2019SaveLearn
A low-rank method for two-dimensional time-dependent radiation transport calculationsThe low-rank approximation is a complexity reduction technique to approximate a tensor or a matrix with a reduced rank, which has been applied to the simulation of high dimensional problems to reduce…Zhuogang Peng, Ryan McClarren, Martin Frank·Dec 13, 2019SaveLearn
High order difference schemes using the Local Anisotropic Basis Function MethodMesh-free methods have significant potential for simulations in complex geometries, as the time consuming process of mesh-generation is avoided. Smoothed Particle Hydrodynamics (SPH) is the most…Jack King, Steven Lind, Abouzied Nasar·Dec 13, 2019SaveLearn
GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis FunctionsWe present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids.…William Huhn, Björn Lange, Victor Wen-zhe Yu et al.·Dec 13, 2019SaveLearn
Accurate Molecular Dynamics Enabled by Efficient Physically-Constrained Machine Learning ApproachesWe develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations,…Stefan Chmiela, Huziel E. Sauceda, Alexandre Tkatchenko et al.·Dec 13, 2019SaveLearn
An affine reconstructed algorithm for diffusion on triangular grids using the nodal discontinuous Galerkin methodThis work discusses the application of an affine reconstructed nodal DG method for unstructured grids of triangles. Solving the diffusion terms in the DG method is non-trivial due to the solution…Yang Song, Bhuvana Srinivasan·Dec 12, 2019SaveLearn
Parameters inference and model reduction for the Single-Particle Model of Li ion cellsThe Single-Particle Model (SPM) of Li ion cell Santhanagopalan06, Guo2011 is a computationally efficient and fairly accurate model for simulating Li ion cell cycling behavior at weak to…Michael Khasin, Chetan S. Kulkarni, Kai Goebel·Dec 12, 2019SaveLearn
Neural Mode Jump Monte CarloMarkov chain Monte Carlo methods are a powerful tool for sampling equilibrium configurations in complex systems. One problem these methods often face is slow convergence over large energy barriers.…Luigi Sbailò, Manuel Dibak, Frank Noé·Dec 11, 2019SaveLearn
Overcoming the bottleneck for quantum computations of complex nanophotonic structures: Purcell and FRET calculations using a rigorous mode hybridization methodA calculation of the photonic Green's tensor of a structure is at the heart of many photonic problems, but for non-trivial nanostructures, it is typically a prohibitively time-consuming task.…Gilles Rosolen, Parry Yu Chen, Bjorn Maes et al.·Dec 11, 2019SaveLearn
An ALE method for simulations of axisymmetric elastic surfaces in flowThe dynamics of membranes, shells and capsules in fluid flow has become an active research area in computational physics and computational biology. The small thickness of these elastic materials…Marcel Mokbel, Sebastian Aland·Dec 10, 2019SaveLearn
Lagrange-Eulerian method for numerical integration of the gas dynamics equations: parallel implementation on GPUsWe describe a new CSPH-TVD method for numerical integration of hydrodynamical equations. The method is based on combined Lagrange-Euler approaches, and it has been devoted to simulations of…Sergey Khrapov, Alexander Khoperskov, Sergey Khoperskov·Dec 10, 2019SaveLearn
Efficient analytical implementation of the DOT Riemann solver for the de Saint Venant-Exner morphodynamic modelWithin the framework of the de Saint Venant equations coupled with the Exner equation for morphodynamic evolution, this work presents a new efficient implementation of the Dumbser-Osher-Toro (DOT)…Francesco Carraro, Alessandro Valiani, Valerio Caleffi·Dec 10, 2019SaveLearn
Solving Partial Differential Equations with Neural NetworksMany scientific and industrial applications require solving Partial Differential Equations (PDEs) to describe the physical phenomena of interest. Some examples can be found in the fields of…Juan B. Pedro, Juan Maroñas, Roberto Paredes·Dec 10, 2019SaveLearn
JAX, M.D.: A Framework for Differentiable PhysicsWe introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as…Samuel S. Schoenholz, Ekin D. Cubuk·Dec 9, 2019SaveLearn
Electromagnetic calculations for multiscale and multiphysics simulations: a new perspectivePresent day electromagnetic field calculations have limitations that are due to techniques employing edge-based discretization methods. While these vector finite element methods solve the issues of…Dung N. Pham, Sathwik Bharadwaj, L. R. Ram-Mohan·Dec 9, 2019SaveLearn
Beam-tracing domain decomposition method for urban acoustic pollutionThis paper covers the fast solution of large acoustic problems on low-resources parallel platforms. A domain decomposition method is coupled with a dynamic load balancing scheme to efficiently…Guillaume Gbikpi-Benissan, Frederic Magoules·Dec 9, 2019SaveLearn
Towards the same line of liquid-liquid phase transition of dense hydrogen from various theoretical predictionsFor a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the…Binbin Lu, Dongdong Kang, Dan Wang et al.·Dec 9, 2019SaveLearn
Suppression of the skyrmion Hall effect in planar nanomagnets by the magnetic properties engineering: Skyrmion transport on nanotracks with magnetic stripsMicromagnetic simulations have been performed to investigate the suppression of the skyrmion Hall effect in nanotracks with their magnetic properties strategically modified. In particular, we study…D. Toscano, J. P. A. Mendonça, A. L. S. Miranda et al.·Dec 7, 2019SaveLearn
Towards systematic grid selection in LES: iterative identification of the coarse-graining length scale by minimizing the solution sensitivityThe accuracy of a large eddy simulation (LES) is determined by the accuracy of the model used to describe the effect of unresolved scales, the numerical errors of the resolved scales, and the…Siavash Toosi, Johan Larsson·Dec 7, 2019SaveLearn
Structure-Property Linkage in Shocked Multi-Material Flows Using A Level-Set Based Eulerian Image-To-Computation FrameworkMorphology and dynamics at the meso-scale play crucial roles in the overall macro- or system-scale flow of heterogeneous materials. In a multi-scale framework, closure models upscale unresolved…S Roy, N Rai, O Sen et al.·Dec 7, 2019SaveLearn