Artificial Viscosity -- Then and NowIn this paper, we recount the history of artificial viscosity, beginning with its origin in previously unpublished and unavailable documents, continuing on to current research and ending with recent…L. G. Margolin, N. M. Lloyd-Ronning·Feb 22, 2022SaveLearn
Validation of e+e- Pair Production Total Cross Sections for Monte Carlo Particle TransportSeveral sources of total cross sections for e+e- pair production by photon interaction with matter, used by major Monte Carlo codes for particle transport, are quantitatively evaluated with…Tulio Basaglia, Marcia Begalli, Chansoo Choi et al.·Feb 22, 2022SaveLearn
Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentialsIn this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two…Werner Dobrautz, Aron J. Cohen, Ali Alavi et al.·Feb 21, 2022SaveLearn
A conservative level-set method based on a posterior mass correction preserving distance property for incompressible multiphase flows simulationsAs one of the most popular interface-capturing methods, the level-set method is inherently non-conservative, and its evolution usually leads to unphysical mass gain/loss. In this paper, a novel…Tian Long, Jinsheng Cai, Shucheng Pan·Feb 21, 2022SaveLearn
Model Calibration of the Liquid Mercury Spallation Target using Evolutionary Neural Networks and Sparse Polynomial ExpansionsThe mercury constitutive model predicting the strain and stress in the target vessel plays a central role in improving the lifetime prediction and future target designs of the mercury targets at the…Majdi I. Radaideh, Hoang Tran, Lianshan Lin et al.·Feb 18, 2022SaveLearn
Feynman's Sum-over-Paths method applied in wave optics and for calculating the quantum probability currentBased on the Sum-over-Paths approach of Richard Feynman, an integration method for calculating wave phase vectors is derived. The diffraction and interference patterns of various slit masks can be…Josef Joerg·Feb 18, 2022SaveLearn
Analysis of Population Control Techniques for Time-Dependent and Eigenvalue Monte Carlo Neutron Transport CalculationsAn extensive study of population control techniques (PCTs) for time-dependent and eigenvalue Monte Carlo (MC) neutron transport calculations is presented. We define PCT as a technique that takes a…Ilham Variansyah, Ryan G. McClarren·Feb 17, 2022SaveLearn
Accessing negative Poisson`s ratio of graphene by machine learning interatomic potentialsThe negative Poisson`s ratio (NPR) is a novel property of materials, which enhances the mechanical feature and creates a wide range of application prospects in lots of fields, such as aerospace,…Jing Wu, E Zhou, Zhenzhen Qin et al.·Feb 17, 2022SaveLearn
Spatio-temporal analysis of electromagnetic field coherence in complex mediaWe study the coherence in time and space of electromagnetic fields propagated through complex media. Whether for localization, imaging or telecommunication, the development of dedicated numerical…Thomas Fromenteze, Matthieu Davy, Okan Yurduseven et al.·Feb 16, 2022SaveLearn
Hybrid Finite Difference with the Physics-informed Neural Network for solving PDE in complex geometriesThe physics-informed neural network (PINN) is effective in solving the partial differential equation (PDE) by capturing the physics constraints as a part of the training loss function through the…Zixue Xiang, Wei Peng, Weien Zhou et al.·Feb 16, 2022SaveLearn
Electrically driven robust tuning of lattice thermal conductivityTwo-dimensional (2D) materials represented by graphene stand out in future electrical industry and have been widely studied. As a commonly existing factor in electronic devices, the electric field…E Zhou, Donghai Wei, Jing Wu et al.·Feb 16, 2022SaveLearn
A Maxwell-Amp\`ere Nernst-Planck Framework for Modeling Charge DynamicsUnderstanding the properties of charge dynamics is crucial to many practical applications, such as electrochemical energy devices and transmembrane ion channels. This work proposes a…Zhonghua Qiao, Zhenli Xu, Qian Yin et al.·Feb 15, 2022SaveLearn
Improving the accuracy of hard photon emission by Sigmoid sampling of the QED-table in particle-in-cell-Monte-Carlo simulationsResearch on laser-plasma interaction in the quantum-electrodynamic (QED) regime has been greatly advanced by particle-in-cell & Monte-Carlo simulations (PIC-MC). While these simulations are widely…Yinlong Guo, Xuesong Geng, Liangliang Ji et al.·Feb 15, 2022SaveLearn
CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoffN-body simulations and trajectory analysis rely on the calculation of attributes that depend on pairwise particle distances within a cutoff. Interparticle potential energies, forces, distribution…Leandro Martínez·Feb 13, 2022SaveLearn
Massively parallel pixel-by-pixel nanophotonic optimization using a Green's function formalismWe introduce an efficient parallelization scheme to implement pixel-by-pixel nanophotonic optimization using a Green's function based formalism. The crucial insight in our proposal is the reframing…Jiahui Wang, Alfred K. C. Cheung, Aleksandra Spyra et al.·Feb 10, 2022SaveLearn
Discovering Quantum Phase Transitions with Fermionic Neural NetworksDeep neural networks have been extremely successful as highly accurate wave function ans\"atze for variational Monte Carlo calculations of molecular ground states. We present an extension of one such…G. Cassella, H. Sutterud, S. Azadi et al.·Feb 10, 2022SaveLearn
Supervised machine learning to estimate instabilities in chaotic systems: estimation of local Lyapunov exponentsIn chaotic dynamical systems such as the weather, prediction errors grow faster in some situations than in others. Real-time knowledge about the error growth could enable strategies to adjust the…Daniel Ayers, Jack Lau, Javier Amezcua et al.·Feb 10, 2022SaveLearn
Benchmark problems for transcranial ultrasound simulation: Intercomparison of compressional wave modelsComputational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to…Jean-Francois Aubry, Oscar Bates, Christian Boehm et al.·Feb 9, 2022SaveLearn
A general framework for quantifying uncertainty at scaleIn many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and…Ionut-Gabriel Farcas, Gabriele Merlo, Frank Jenko·Feb 8, 2022SaveLearn
The Scatman: an approximate method for fast wide-angle scattering simulationsSingle-shot Coherent Diffraction Imaging (CDI) is a powerful approach to characterize the structure and dynamics of isolated nanoscale objects such as single viruses, aerosols, nanocrystals or…Alessandro Colombo, Julian Zimmermann, Bruno Langbehn et al.·Feb 7, 2022SaveLearn
Sobolev Sampling of Free Energy LandscapesA family of fast sampling methods is introduced here for molecular simulations of systems having rugged free energy landscapes. The methods represent a generalization of a strategy consisting of…Pablo F. Zubieta Rico, Juan J. de Pablo·Feb 3, 2022SaveLearn
Electronic energies from coupled fermionic 'Zombie' states imaginary time evolutionZombie States are a recently introduced formalism to describe coupled coherent Fermionic states which address the Fermionic sign problem in a computationally tractable manner. Previously it has been…Oliver A. Bramley, Timothy J. H. Hele, Dmitrii V. Shalashilin·Feb 3, 2022SaveLearn
Anomalous sorption kinetics of self-interacting particles by a spherical trapIn this paper we propose a computational framework for the investigation of the correlated motion between positive and negative ions exposed to the attraction of a bubble surface that mimics the…Antonio Raudino, Antonio Grassi, Giuseppe Lombardo et al.·Feb 3, 2022SaveLearn
Large scale quantum chemistry with Tensor Processing UnitsWe demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations. Utilizing 512 TPU…Ryan Pederson, John Kozlowski, Ruyi Song et al.·Feb 2, 2022SaveLearn
BTE-Barna: An extension of almaBTE for thermal simulation of devices based on 2D materialsWe present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann…Martí Raya-Moreno, Xavier Cartoixà, Jesús Carrete·Feb 1, 2022SaveLearn