p-adaptive algorithms in Discontinuous Galerkin solutions to the time-domain Maxwell's equationsThe Discontinuous Galerkin time-domain method is well suited for adaptive algorithms to solve the time-domain Maxwell's equations and depends on robust and economically computable drivers. Adaptive…Apurva Tiwari, Avijit Chatterjee·Nov 14, 2022SaveLearn
Lossy Compression of Electron Diffraction Patterns for Ptychography via Change of BasisPtychography is a computational imaging technique that has risen in popularity in the x-ray and electron microscopy communities in the past half decade. One of the reasons for this success is the…Anton Gladyshev, Thomas C. Pekin, Marcel Schloz et al.·Nov 14, 2022SaveLearn
Ab Initio Generalized Langevin EquationWe introduce a machine learning-based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables in materials and molecules. In this scheme,…Pinchen Xie, Roberto Car, Weinan E·Nov 12, 2022SaveLearn
Dynamic Mode Decomposition for Extrapolating Non-equilibrium Green's Functions DynamicsThe HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variety of systems with…Cian C. Reeves, Jia Yin, Yuanran Zhu et al.·Nov 10, 2022SaveLearn
A framework for high-fidelity particle tracking on massively parallel systemsParticle-laden flows occur in a wide range of disciplines, from atmospheric flows to renewable energy to turbomachinery. They generally pose a challenging environment for the numerical prediction of…Patrick Kopper, Anna Schwarz, Stephen M. Copplestone et al.·Nov 10, 2022SaveLearn
Giant excitonic effects in bulk vacancy-ordered double perovskitesUsing first-principles GW plus Bethe-Salpeter equation calculations, we identify anomalously strong excitonic effects in several vacancy-ordered double perovskites Cs2MX6 (M = Ti, Zr; X = I, Br).…Fan Zhang, Weiwei Gao, Greis J. Cruz et al.·Nov 10, 2022SaveLearn
Universal QM/MM Approaches for General Nanoscale ApplicationsQuantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size…Katja-Sophia Csizi, Markus Reiher·Nov 5, 2022SaveLearn
A high-order compact gas-kinetic scheme in a rotating coordinate frame and on sliding meshThis paper extends the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulations on a rotating coordinate frame. The kinetic equation with the inclusion of centrifugal and…Yue Zhang, Xing Ji, Kun Xu·Oct 31, 2022SaveLearn
Deployment of High Energy Physics software with a standard methodThe installation and maintenance of scientific software for research in experimental, phenomenological, and theoretical High Energy Physics (HEP) requires a considerable amount of time and expertise.…Thomas Hahn, Andrii Verbytskyi·Oct 31, 2022SaveLearn
Micromagnetic frequency-domain simulation methods for magnonic systemsWe present efficient numerical methods for the simulation of small magnetization oscillations in three-dimensional micromagnetic systems. Magnetization dynamics is described by the…Massimiliano d'Aquino, Riccardo Hertel·Oct 29, 2022SaveLearn
Uncertainty Driven Active Learning of Coarse Grained Free Energy ModelsCoarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to…Blake R. Duschatko, Jonathan Vandermause, Nicola Molinari et al.·Oct 28, 2022SaveLearn
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solidsUsing the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly…Yang Zhong, Hongyu Yu, Mao Su et al.·Oct 28, 2022SaveLearn
Adaptive physics-informed neural operator for coarse-grained non-equilibrium flowsThis work proposes a new machine learning (ML)-based paradigm aiming to enhance the computational efficiency of non-equilibrium reacting flow simulations while ensuring compliance with the underlying…Ivan Zanardi, Simone Venturi, Marco Panesi·Oct 27, 2022SaveLearn
Bootstrapped Block Lanczos for large-dimension eigenvalue problemsThe Lanczos algorithm has proven itself to be a valuable matrix eigensolver for problems with large dimensions, up to hundreds of millions or even tens of billions. The computational cost of using…Ryan M. Zbikowski, Calvin W. Johnson·Oct 27, 2022SaveLearn
Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoirIn molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel…Abbas Gholami, Rupert Klein, Luigi Delle Site·Oct 27, 2022SaveLearn
TRIM Simulations Tool for μ+ Stopping Fraction in Hydrostatic Pressure CellsFor quantum systems or materials, a common procedure for probing their behaviour is to tune electronic/magnetic properties using external parameters, e.g. temperature, magnetic field or pressure.…Frank Elson, Debarchan Das, Gediminas Simutis et al.·Oct 27, 2022SaveLearn
PHARE : Parallel hybrid particle-in-cell code with patch-based adaptive mesh refinementModeling multi-scale collisionless magnetized processes constitutes an important numerical challenge. By treating electrons as a fluid and ions kinetically, the so-called hybrid Particle-In-Cell…Nicolas Aunai, Roch Smets, Andrea Ciardi et al.·Oct 26, 2022SaveLearn
Probabilistic Prime Factorization based on Virtually Connected Boltzmann Machine and Probabilistic AnnealingProbabilistic computing has been introduced to operate functional networks using a probabilistic bit (p-bit), generating 0 or 1 probabilistically from its electrical input. In contrast to quantum…Hyundo Jung, Hyunjin Kim, Woojin Lee et al.·Oct 26, 2022SaveLearn
Skipping the Replica Exchange Ladder with Normalizing FlowsWe combine replica exchange (parallel tempering) with normalizing flows, a class of deep generative models. These two sampling strategies complement each other, resulting in an efficient strategy for…Michele Invernizzi, Andreas Krämer, Cecilia Clementi et al.·Oct 25, 2022SaveLearn
General framework for E(3)-equivariant neural network representation of density functional theory HamiltonianCombination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge…Xiaoxun Gong, He Li, Nianlong Zou et al.·Oct 25, 2022SaveLearn
Reduction of energy cost of magnetization switching in a biaxial nanoparticle by use of internal dynamicsA solution to energy-efficient magnetization switching in a nanoparticle with biaxial anisotropy is presented. Optimal control paths minimizing the energy cost of magnetization reversal are…Mohammad H. A. Badarneh, Grzegorz J. Kwiatkowski, Pavel F. Bessarab·Oct 24, 2022SaveLearn
Multimode non-Hermitian framework for third harmonic generation in nonlinear photonic systems comprising 2D materialsResonant structures in modern nanophotonics are non-Hermitian (leaky and lossy), and support quasinormal modes. Moreover, contemporary cavities frequently include 2D materials to exploit and…Thomas Christopoulos, Emmanouil E. Kriezis, Odysseas Tsilipakos·Oct 24, 2022SaveLearn
Multiple solutions of nonlinear coupled constitutive relation model and its rectification in non-equilibrium flow computationIn this study, the multiple solutions of Nonlinear Coupled Constitutive Relation (NCCR) model are firstly observed and a way for identifying the physical solution is proposed. The NCCR model proposed…Junzhe Cao, Sha Liu, Chengwen Zhong et al.·Oct 23, 2022SaveLearn
Machine learning assisted coarse-grained molecular dynamics modeling of meso-scale interfacial fluidsA hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The…Pei Ge, Linfeng Zhang, Huan Lei·Oct 22, 2022SaveLearn
The Generalized Green's function Cluster Expansion: A Python package for simulating polaronsWe present an efficient implementation of the Generalized Green's function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single…Matthew R. Carbone, Stepan Fomichev, Andrew J. Millis et al.·Oct 21, 2022SaveLearn