Nanophotonic resonance modes with the nanobem toolboxNanobem is a Matlab toolbox for the solution of Maxwell's equations for nanophotonic systems and the computation of resonance modes, sometimes also referred to as quasinormal modes or resonance…Ulrich Hohenester, Nikita Reichelt, Gerhard Unger·Mar 7, 2022SaveLearn
Spin-Dependent Graph Neural Network Potential for Magnetic MaterialsThe development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic…Hongyu Yu, Yang Zhong, Liangliang Hong et al.·Mar 6, 2022SaveLearn
On the surface plasmonic waves excited by a dipole above anisotropic and spatially dispersive two-dimensional surfaces of infinite extent in planarly layered mediaThe surface plasmonic waves excited by a vertical or horizontal oriented Hertzian dipole above anisotropic and spatially dispersive two-dimensional surfaces of infinite extent embedded in planarly…Minyu Gu, Krzysztof A. Michalski·Mar 5, 2022SaveLearn
Imaging Atomic-Scale Chemistry from Fused Multi-Modal Electron MicroscopyEfforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic interactions. Here, fused multi-modal electron microscopy…Jonathan Schwartz, Zichao Wendy Di, Yi Jiang et al.·Mar 3, 2022SaveLearn
Breaching the capillary time-step constraint using a coupled VOF method with implicit surface tensionThe capillary time-step constraint is the dominant limitation on the applicable time-step in many simulations of interfacial flows with surface tension and, consequently, governs the execution time…Fabian Denner, Fabien Evrard, Berend van Wachem·Mar 3, 2022SaveLearn
Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo SimulationsThe properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic…Maximilian Böhme, Zhandos Moldabekov, Jan Vorberger et al.·Mar 3, 2022SaveLearn
Over-Relaxation in Diffusive Integer Lattice GasOne of the most striking draw-backs of standard lattice gas methods over lattice Boltzmann methods is a much more limited range of transport parameters that can be achieved. It is common for lattice…Kyle Strand, Alexander J. Wagner·Mar 2, 2022SaveLearn
Validation of the Reduced Unified Continuum Formulation Against In Vitro 4D-Flow MRIIn our recent work, we introduced the reduced unified continuum formulation for vascular fluid-structure interaction (FSI) and demonstrated enhanced solver accuracy, scalability, and performance…Ingrid S. Lan, Ju Liu, Weiguang Yang et al.·Mar 1, 2022SaveLearn
Using the Energy probability distribution zeros to obtain the critical properties of the two-dimensional anisotropic Heisenberg modelIn this paper we present a Monte Carlo study of the critical behavior of the easy axis anisotropic Heisenberg spin model in two dimensions. Based on the partial knowledge of the zeros of the energy…Gabriel Bruno Garcia de Souza, Bismarck Vaz da Costa·Mar 1, 2022SaveLearn
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theoryWe introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials.…Tommaso Gorni, Oscar Baseggio, Pietro Delugas et al.·Mar 1, 2022SaveLearn
Particle-based Fast Jet Simulation at the LHC with Variational AutoencodersWe study how to use Deep Variational Autoencoders for a fast simulation of jets of particles at the LHC. We represent jets as a list of constituents, characterized by their momenta. Starting from a…Mary Touranakou, Nadezda Chernyavskaya, Javier Duarte et al.·Mar 1, 2022SaveLearn
Mitigating the Hubbard Sign Problem with Complex-Valued Neural NetworksMonte Carlo simulations away from half-filling suffer from a sign problem that can be reduced by deforming the contour of integration. Such a transformation, which induces a Jacobian determinant in…Marcel Rodekamp, Evan Berkowitz, Christoph Gäntgen et al.·Mar 1, 2022SaveLearn
Data-Augmentation for Graph Neural Network Learning of the Relaxed Energies of Unrelaxed StructuresComputational materials discovery has continually grown in utility over the past decade due to advances in computing power and crystal structure prediction algorithms (CSPA). However, the…Jason B. Gibson, Ajinkya C. Hire, Richard G. Hennig·Feb 28, 2022SaveLearn
Designing Ultra-Flat Bands in Twisted Bilayer Materials at Large Twist Angles without specific degreeInter-twisted bilayers of two-dimensional (2D) materials can host low-energy flat bands, which offer opportunity to investigate many intriguing physics associated with strong electron correlations.…Shengdan Tao, Xuanlin Zhang, Jiaojiao Zhu et al.·Feb 28, 2022SaveLearn
Density Functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperaturesDescribing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice…Davide Gambino, Oleksandr I. Malyi, Zhi Wang et al.·Feb 28, 2022SaveLearn
Analysis of tensor-product discontinous Galerkin operators for Vlasov-Poisson simulations and GPU implementation on PythonThe discontinuous Galerkin (DG) finite element method is conservative, lends itself well to parallelization, and is high-order accurate due to its close affinity with the theory of quadrature and…D. W. Crews·Feb 28, 2022SaveLearn
The heterogeneous helicoseirWe study the rotations of a heavy string (helicoseir) about a vertical axis with one free endpoint and with arbitrary density, under the action of the gravitational force. We show that the problem…Paolo Amore, John P. Boyd, Abigail Márquez·Feb 27, 2022SaveLearn
Data-Driven Optimal Closures for Mean-Cluster Models: Beyond the Classical Pair ApproximationThis study concerns the mean-clustering approach to modelling the evolution of lattice dynamics. Instead of tracking the state of individual lattice sites, this approach describes the time evolution…Avesta Ahmadi, Jamie M. Foster, Bartosz Protas·Feb 26, 2022SaveLearn
Scalable Multi-node Fast Fourier Transform on GPUsIn this paper, we present the details of our multi-node GPU-FFT library, as well its scaling on Selene HPC system. Our library employs slab decomposition for data division and MPI for communication…Manthan Verma, Soumyadeep Chatterjee, Gaurav Garg et al.·Feb 25, 2022SaveLearn
Physics Informed RNN-DCT Networks for Time-Dependent Partial Differential EquationsPhysics-informed neural networks allow models to be trained by physical laws described by general nonlinear partial differential equations. However, traditional architectures struggle to solve more…Benjamin Wu, Oliver Hennigh, Jan Kautz et al.·Feb 24, 2022SaveLearn
Electron-positron pairs and radioactive nuclei production by irradiation of high-Z target with γ-photon flash generated by an ultra-intense laser in the λ3 regimeThis paper studies the interaction of laser-driven γ-photons and high energy charged particles with high-Z targets through Monte-Carlo simulations. The interacting particles are taken from…David Kolenatý, Prokopis Hadjisolomou, Roberto Versaci et al.·Feb 24, 2022SaveLearn
A Deep Finite Difference Emulator for the Fast Simulation of Coupled Viscous Burgers' EquationThis work proposes a deep learning-based emulator for the efficient computation of the coupled viscous Burgers' equation with random initial conditions. In a departure from traditional data-driven…Xihaier Luo, Yihui Ren, Wei Xu et al.·Feb 23, 2022SaveLearn
Combining ozone and UV-light for energy efficient removal of SOx in low-temperature flue gasThe potential of a combined ozone O3 ultraviolet (UV) light reactor for gas-phase oxidation of flue gas pollutants has been evaluated in this work. For this, numerical simulations of a continuously…M. Rovira, K. Engvall, C. Duwig·Feb 23, 2022SaveLearn
Bayesian Target-Vector Optimization for Efficient Parameter ReconstructionParameter reconstructions are indispensable in metrology. Here, the objective is to to explain K experimental measurements by fitting to them a parameterized model of the measurement process. The…Matthias Plock, Kas Andrle, Sven Burger et al.·Feb 23, 2022SaveLearn
Anharmonic effects on lattice dynamics and thermal transport of two-dimensional InTe MonolayerThe lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI…Hind Alqurashi, Abhiyan Pandit, Bothina Hamad·Feb 23, 2022SaveLearn