High-resolution three-dimensional crystalline microscopyIn this communication, we discuss how 3D information about the structure of a crystalline sample is encoded in Bragg 3DXCDI measurements. Our analysis brings to light the role of the experimental…Marc Allain, Virginie Chamard, Stephan O. Hruszkewycz·Sep 9, 2020SaveLearn
A sufficient condition for free-stream preserving in the nonlinear conservative finite difference schemes on curvilinear gridsIn simulations of compressible flows, the conservative finite difference method (FDM) based on the nonlinear upwind schemes, e.g. WENO5, might violate free-stream preserving (FP), due to the loss of…Hongmin Su, Jinsheng Cai, Kun Qu et al.·Sep 8, 2020SaveLearn
Physics-informed Gaussian Process for Online Optimization of Particle AcceleratorsHigh-dimensional optimization is a critical challenge for operating large-scale scientific facilities. We apply a physics-informed Gaussian process (GP) optimizer to tune a complex system by…Adi Hanuka, X. Huang, J. Shtalenkova et al.·Sep 8, 2020SaveLearn
Efficient Parallel Linear Scaling Method to get the Response Density Matrix in All-Electron Real-Space Density-Functional Perturbation TheoryThe real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has…Honghui Shang, Wanzhen Liang, Yunquan Zhang et al.·Sep 8, 2020SaveLearn
Comparison of the performance of high-order schemes based on the gas-kinetic and HLLC fluxesIn this paper, a comparison of the performance of two high-order finite volume methods based on the gas-kinetic scheme (GKS) and HLLC fluxes is carried out in structured rectangular mesh. For both…Xiaojian Yang, Xing Ji, Wei Shyy et al.·Sep 8, 2020SaveLearn
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS packageHybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance between accuracy and…Xinming Qin, Honghui Shang, Lei Xu et al.·Sep 8, 2020SaveLearn
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS packageThis work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion…Honghui Shang, Lei Xu, Baodong Wu et al.·Sep 8, 2020SaveLearn
Moment Method for the Boltzmann Equation of Reactive Quaternary Gaseous MixtureWe are interested in solving the Boltzmann equation of chemically reacting rarefied gas flows using the Grad's-14 moment method. We first propose a novel mathematical model that describes the…Neeraj Sarna, Georgii Oblapenko, Manuel Torrilhon·Sep 7, 2020SaveLearn
A three-dimensional compact high-order gas-kinetic scheme on structured meshIn this paper, a third-order compact gas-kinetic scheme is firstly proposed for three-dimensional computation for the compressible Euler and Navier-Stokes solutions. The scheme achieves its…Xing Ji, Fengxiang Zhao, Wei Shyy et al.·Sep 7, 2020SaveLearn
The role of feature space in atomistic learningEficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The…Alexander Goscinski, Guillaume Fraux, Giulio Imbalzano et al.·Sep 6, 2020SaveLearn
Parallel finite volume simulation of the spherical shell dynamo with pseudo-vacuum magnetic boundary conditionsIn this paper, we study the parallel simulation of the magnetohydrodynamic (MHD) dynamo in a rapidly rotating spherical shell with pseudo-vacuum magnetic boundary conditions. A second-order finite…Liang Yin, Chao Yang, Shi-Zhuang Ma et al.·Sep 4, 2020SaveLearn
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theoryWe propose a new preconditioner based on the local density of states for computing the self-consistent problem in Kohn-Sham density functional theory. This preconditioner is inexpensive and able to…Michael F. Herbst, Antoine Levitt·Sep 3, 2020SaveLearn
Symmetry Analysis of Surfactant Driven Thin Liquid Film EquationsSpreading of liquid thin film driven by surfactant due to the Marangoni effect is described using a coupled system of second-order partial differential equations. Lie group of transformation are used…Devanshu Shekhar, Satyananda Panda·Sep 3, 2020SaveLearn
Population Analysis with Wannier OrbitalsWe formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These…Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee et al.·Sep 2, 2020SaveLearn
Summation of certain locally bilinear forms and its applications to the Fast Multipole MethodThe Fast Multipole Method (FMM) reduces the computation of pairwise two-body interactions among N-particles to order N, whose computation cost should be of order N2 by brute force. However,…Yasuhiro Kajima·Sep 2, 2020SaveLearn
A short note on reconstruction variables in shock capturing schemes for magnetohydrodynamicsWe propose a set of quick and easy approximate characteristic variables for higher-order reconstructions of shock capturing schemes for magnetohydrodynamics (MHD). Numerical experiments suggest that…Takahiro Miyoshi, Takashi Minoshima·Sep 2, 2020SaveLearn
Exploring neural network training strategies to determine phase transitions in frustrated magnetic modelsThe transfer learning of a neural network is one of its most outstanding aspects and has given supervised learning with neural networks a prominent place in data science. Here we explore this feature…I. Corte, S. Acevedo, M. Arlego et al.·Sep 1, 2020SaveLearn
On Open and Strong-Scaling Tools for Atom Probe Crystallography: High-Throughput Methods for Indexing Crystal Structure and OrientationVolumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the…Markus Kühbach, Matthew Kasemer, Baptiste Gault et al.·Sep 1, 2020SaveLearn
A hybrid WENO method with modified ghost fluid method for compressible two-medium flow problemsIn this paper, we develop a simplified hybrid weighted essentially non-oscillatory (WENO) method combined with the modified ghost fluid method (MGFM) [28] to simulate the compressible two-medium flow…Zhuang Zhao, Yibing Chen, Jianxian Qiu·Sep 1, 2020SaveLearn
Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise CorrelationsFor many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets.…Eric J. Bylaska, Duo Song, Nicholas P. Bauman et al.·Aug 31, 2020SaveLearn
2D Fourier finite element formulation for magnetostatics in curvilinear coordinates with a symmetry directionWe present a numerical method for the solution of linear magnetostatic problems in domains with a symmetry direction, including axial and translational symmetry. The approach uses a Fourier series…Christopher G. Albert, Oszkár Bíró, Patrick Lainer·Aug 31, 2020SaveLearn
HL-LHC Computing Review: Common Tools and Community SoftwareCommon and community software packages, such as ROOT, Geant4 and event generators have been a key part of the LHC's success so far and continued development and optimisation will be critical in…HEP Software Foundation, :, Thea Aarrestad et al.·Aug 31, 2020SaveLearn
Designable ductility of a nano-network from few-layered graphene bonded with benzene: A molecular dynamics studyIn nanoscale, motion operation of a nano-objective is usually realized by displacement load, which put forwards high requirement for ductility of material. Since pristine graphene has low ductility,…Jiao Shi, Jia-Long Zhang, Xin Li et al.·Aug 31, 2020SaveLearn
Matter flow method for alleviating checkerboard oscillations in triangular mesh SGH Lagrangian simulationWhen the SGH Lagrangian based on triangle mesh is used to simulate compressible hydrodynamics, because of the stiffness of triangular mesh, the problem of physical quantity cell-to-cell spatial…Li Zhao, Bo Xiao, Ganghua Wang et al.·Aug 29, 2020SaveLearn
Random Batch Algorithms for Quantum Monte Carlo simulationsRandom batch algorithms are constructed for quantum Monte Carlo simulations. The main objective is to alleviate the computational cost associated with the calculations of two-body interactions,…Shi Jin, Xiantao Li·Aug 29, 2020SaveLearn