A novel multi-GPU parallelization paradigm for SPH applied to solid mechanics in complex industrial applicationsA novel parallelization paradigm has been developed for multi-GPU architectures. Classical multi-GPU parallelization for SPH rely on domain decomposition. In our approach each particle can be…Thomas Unfer, Anthony Collé, Jérôme Limido·Oct 5, 2023SaveLearn
SpiDy.jl: open-source Julia package for the study of non-Markovian stochastic dynamicsSpiDy.jl solves the non-Markovian stochastic dynamics of interacting classical spin vectors and harmonic oscillator networks in contact with a dissipative environment. The methods implemented allow…Stefano Scali, Simon Horsley, Janet Anders et al.·Oct 4, 2023SaveLearn
TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methodsTurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations…Kousuke Nakano, Oto Kohulák, Abhishek Raghav et al.·Oct 4, 2023SaveLearn
Elasticity of the PCF-graphene-based single-layer and nanotubes performed by state-of-the-art of reactive classical molecular dynamics simulation methodA novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule…Reza Kalami, Seyed Ahmad Ketabi, José M. De Sousa·Oct 3, 2023SaveLearn
Elasticity of Irida-graphene-based and Sun-graphene-based nanotubes: A study by fully atomistic reactive classical molecular dynamics simulationsIn this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida-graphene is a new…Reza Kalami, Ramon S. Ferreira, Seyed Ahmad Ketabi et al.·Oct 3, 2023SaveLearn
Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion modelWe propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular-dynamics simulations. SD is centered around scores, or derivatives…Tim Hsu, Babak Sadigh, Vasily Bulatov et al.·Oct 2, 2023SaveLearn
An efficient computational model of the in-flow capturing of magnetic nanoparticles by a cylindrical magnet for cancer nanomedicineMagnetic nanoparticles have emerged as a promising approach to improving cancer treatment. However, many novel nanoparticle designs fail in clinical trials due to a lack of understanding of how to…Barbara Wirthl, Vitaly Wirthl, Wolfgang A. Wall·Oct 2, 2023SaveLearn
SpinView: General Interactive Visual Analysis Tool for Multiscale Computational MagnetismMultiscale magnetic simulations, including micromagnetic and atomistic spin dynamics simulations, are widely used in the study of complex magnetic systems over a wide range of spatial and temporal…Qichen Xu, Olle Eriksson, Anna Delin·Sep 29, 2023SaveLearn
A Fast second-order solver for stiff multifluid dust and gas hydrodynamicsWe present MDIRK: a Multifluid second-order Diagonally-Implicit Runge-Kutta method to study momentum transfer between gas and an arbitrary number (N) of dust species. The method integrates the…Leonardo Krapp, Juan Garrido-Deutelmoser, Pablo Benítez-Llambay et al.·Sep 29, 2023SaveLearn
A comparison of different Fourier transform procedures for analysis of diffraction data from noble gas fluidsA comparison is made between the three principal methods for analysis of neutron and X-ray diffraction data from noble gas fluids by direct Fourier transform. All three methods (standard Fourier…John E. Proctor, Ciprian G. Pruteanu, Benjamin Moss et al.·Sep 29, 2023SaveLearn
On Direction Preserving Discretizations for Computing Phase-Space DensitiesRay flow methods provide efficient tools for modelling wave energy transport in complex systems at high-frequencies. We compare two Petrov-Galerkin discretizations of a phase-space boundary integral…David J. Chappell, Martin Richter, Gregor Tanner·Sep 29, 2023SaveLearn
A self-consistent Hamiltonian model of the ponderomotive force and its structure preserving discretizationIn the presence of an inhomogeneous oscillatory electric field, charged particles experience a net force, averaged over the oscillatory timescale, known as the ponderomotive force. We derive a…William Barham, Yaman Güçlü, Philip J. Morrison et al.·Sep 28, 2023SaveLearn
Physics-Preserving AI-Accelerated Simulations of Plasma TurbulenceTurbulence in fluids, gases, and plasmas remains an open problem of both practical and fundamental importance. Its irreducible complexity usually cannot be tackled computationally in a brute-force…Robin Greif, Frank Jenko, Nils Thuerey·Sep 28, 2023SaveLearn
Merging automatic differentiation and the adjoint method for photonic inverse designOptimizing shapes and topology of physical devices is crucial for both scientific and technological advancements, given its wide-ranging implications across numerous industries and research areas.…Alexander Luce, Rasoul Alaee, Fabian Knorr et al.·Sep 27, 2023SaveLearn
Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random CompressionCalculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the…Annabelle Canestraight, Xiaohe Lei, Khaled Ibrahim et al.·Sep 26, 2023SaveLearn
Deep learning in bifurcations of particle trajectoriesWe show that deep learning algorithms can be deployed to study bifurcations of particle trajectories. We demonstrate this for two physical systems, the unperturbed Duffing equation and charged…Morteza Mohseni·Sep 26, 2023SaveLearn
Efficient Tracking of Dispersion Surfaces for Printed Structures using the Method of MomentsThe dispersion surfaces of printed periodic structures in layered media are efficiently computed using a full-wave method based on the periodic Method of Moments (MoM). The geometry of the dispersion…Denis Tihon, Shambhu Nath Jha, Modeste Bodehou et al.·Sep 26, 2023SaveLearn
Comparison and efficiency of GPU accelerated optical light propagation in CORSIKA 8AI accelerators have proliferated in data centers in recent years and are now almost ubiquitous. In addition, their computational power and, most importantly, their energy efficiency are up to orders…Dominik Baack, Jean-Marco Alameddine·Sep 25, 2023SaveLearn
Physics-Informed Solution of The Stationary Fokker-Plank Equation for a Class of Nonlinear Dynamical Systems: An Evaluation StudyThe Fokker-Planck (FP) equation is a linear partial differential equation which governs the temporal and spatial evolution of the probability density function (PDF) associated with the response of…Hussam Alhussein, Mohammed Khasawneh, Mohammed F. Daqaq·Sep 25, 2023SaveLearn
Supervised, semi-supervised, and unsupervised learning of the Domany-Kinzel modelThe Domany Kinzel (DK) model encompasses several types of non-equilibrium phase transitions, depending on the selected parameters. We apply supervised, semi-supervised, and unsupervised learning…Kui Tuo, Wei Li, Shengfeng Deng et al.·Sep 25, 2023SaveLearn
Self-Tuning Hamiltonian Monte Carlo for Accelerated SamplingThe performance of Hamiltonian Monte Carlo simulations crucially depends on both the integration timestep and the number of integration steps. We present an adaptive general-purpose framework to…Henrik Christiansen, Federico Errica, Francesco Alesiani·Sep 24, 2023SaveLearn
Boosting the effective performance of massively parallel tensor network state algorithms on hybrid CPU-GPU based architectures via non-Abelian symmetriesWe present novel algorithmic solutions together with implementation details utilizing non-Abelian symmetries in order to boost the current limits of tensor network state algorithms on high…Andor Menczer, Örs Legeza·Sep 23, 2023SaveLearn
Interpretable structural model error discovery from sparse assimilation increments using spectral bias-reduced neural networks: A quasi-geostrophic turbulence test caseEarth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The…Rambod Mojgani, Ashesh Chattopadhyay, Pedram Hassanzadeh·Sep 22, 2023SaveLearn
Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d transition metalsThe recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly…Haoliang Liu, Xue Bai, Jingliang Ning et al.·Sep 22, 2023SaveLearn
Optical Photon Simulation with Mitsuba3Optical photon propagation is an embarrassingly parallel operation, well suited to acceleration on GPU devices. Rendering of images employs similar techniques -- for this reason, a pipeline to…Adam C. S. Davis, Sacha Barré, Yangyang Cui et al.·Sep 21, 2023SaveLearn