Re-evaluating efficiency of first-order numerical schemes for two-layer shallow water systems by considering different eigenvalue solutionsThe efficiency of several first-order numerical schemes for two-layer shallow water equations are evaluated in this paper by considering different eigenvalue solutions. Specifically, the accuracy and…Nino Krvavica·Jan 13, 2020SaveLearn
A least-squares based nodal scheme for cell-centered Lagrangian hydrodynamicsThis paper presents a new and efficient nodal scheme for cell-centered compressible flows in Lagrangian formulation. A single pressure and the velocity at cell vertex are computed by the nodal solver…Chuanjin Wang, Hong Luo·Jan 13, 2020SaveLearn
A geometric vof method for interface resolved phase change and conservative thermal energy advectionWe present a novel numerical method to solve the incompressible Navier-Stokes equations for two-phase flows with phase change, using a one-fluid approach. Separate phases are tracked using a…L. C. Malan, A. G. Malan, S. Zaleski et al.·Jan 10, 2020SaveLearn
A Hybrid Volume-Surface-Wire Integral Equation for the Anisotropic Forward Problem in ElectroencephalographySolving the electroencephalography (EEG) forward problem is a fundamental step in a wide range of applications including biomedical imaging techniques based on inverse source localization.…Maxime Y. Monin, Lyes Rahmouni, Adrien Merlini et al.·Jan 9, 2020SaveLearn
Deconfined quantum criticality in spin-1/2 chains with long-range interactionsWe study spin-1/2 chains with long-range power-law decaying unfrustrated (bipartite) Heisenberg exchange Jr r-α and multi-spin interactions Q favoring a valence-bond solid (VBS)…Sibin Yang, Dao-Xin Yao, Anders W. Sandvik·Jan 9, 2020SaveLearn
Direct Calculation of Self-Gravitational Force for Infinitesimally Thin Gaseous Disks Using Adaptive Mesh RefinementYen et al. (2012) advanced a direct approach for the calculation of self-gravitational force to second order accuracy based on uniform grid discretization. This method improves the accuracy of N-body…Yao-Huan Tseng, Hsien Shang, Chien-Chang Yen·Jan 8, 2020SaveLearn
Self-gravitational Force Calculation of Second Order Accuracy Using Multigrid Method on Nested GridsWe present a simple and effective multigrid-based Poisson solver of second-order accuracy in both gravitational potential and forces in terms of the one, two and infinity norms. The method is…Hsiang-Hsu Wang, Chien-Chang Yen·Jan 8, 2020SaveLearn
Modelling of hydro-mechanical processes in heterogeneous fracture intersections using a fictitious domain method with variational transfer operatorsFluid flow in rough fractures and the coupling with the mechanical behaviour of the fractures pose great difficulties for numerical modeling approaches, due to complex fracture surface topographies,…Cyrill von Planta, Daniel Vogler, Xiaoqing Chen et al.·Jan 7, 2020SaveLearn
A coupled neutronics shock physics solver: implementation of an SN neutron transport moduleA multiphysics finite volume method (FVM) solver, coupling neutronics and shock physics, is under development at Politecnico di Milano for the analysis of shock imploding fissile materials [1]. The…E. Cervi, A. Cammi·Jan 7, 2020SaveLearn
A Science Gateway for Atomic and Molecular PhysicsWe describe the creation of a new Atomic and Molecular Physics science gateway (AMPGateway). The gateway is designed to bring together a subset of the AMP community to work collectively to make their…Barry I. Schneider, Klaus~Bartschat, Oleg Zatsarinny et al.·Jan 7, 2020SaveLearn
Ab initio study on Quasi-Binary Acetonitriletriide Sr3[C2N]2We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr3[C2N]2 crystal. The nearly colorless, centrosymmetric…James Sifuna, George S. Manyali, Elicah Wabululu et al.·Jan 6, 2020SaveLearn
Performance of parallel-in-time integration for Rayleigh Bénard ConvectionRayleigh-Bénard convection (RBC) is a fundamental problem of fluid dynamics, with many applications to geophysical, astrophysical, and industrial flows. Understanding RBC at parameter regimes of…Andrew Clarke, Chris Davies, Daniel Ruprecht et al.·Jan 6, 2020SaveLearn
Neural Networks Potential from the Bispectrum Component: A Case Study on Crystalline SiliconIn this article, we present a systematic study in developing machine learning force fields (MLFF) for crystalline silicon. While the main-stream approach of fitting a MLFF is to use a small and…Howard Yanxon, David Zagaceta, Brandon C. Wood et al.·Jan 3, 2020SaveLearn
The free and freer XY modelsWe study two versions of the XY model where the spins but also the interaction topology is allowed to change. In the free XY model, the number of links is fixed, but their positions in the network…Petter Holme, Yérali Gandica·Jan 2, 2020SaveLearn
As2S3, As2Se3 and As2Te3 nanosheets: Superstretchable semiconductors with anisotropic carrier mobilities and optical propertiesIn this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of…Bohayra Mortazavi, Fazel Shojaei, Maryam Azizi et al.·Jan 1, 2020SaveLearn
ELSI -- An Open Infrastructure for Electronic Structure SolversRoutine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap…Victor Wen-zhe Yu, Carmen Campos, William Dawson et al.·Dec 31, 2019SaveLearn
Incorporating physical constraints in a deep probabilistic machine learning framework for coarse-graining dynamical systemsData-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale…Sebastian Kaltenbach, Phaedon-Stelios Koutsourelakis·Dec 30, 2019SaveLearn
Monte Carlo methods on a fixed volume system of Silicon-Germanium atomsSince the electrons of a silicon-germanium system are bounded, external quantum effects are negligible. In this manuscript, we hold the volume constant while varying all other parameters, such as…Mee Seong Im·Dec 30, 2019SaveLearn
On the accurate reproduction of strongly repulsive interatomic potentialsKnowledge of the repulsive behavior of potential energy curves V(R) at R0 is necessary for understanding and modeling irradiation processes of practical interest. V(R) is in principle…Susi Lehtola·Dec 29, 2019SaveLearn
Monte Carlo Characterization of the Cosmic Ray Muon Flux in Subsurface Geological RepositoriesRecent challenges in monitoring subsurface geological repositories call for new, innovative concepts that are facility independent, cost-effective, passive, and reliable. Inspection and verification…Harish Gadey, Stylianos Chatzidakis, Abi T. Farsoni·Dec 28, 2019SaveLearn
Calculating the divided differences of the exponential function by addition and removal of inputsWe introduce a method for calculating the divided differences of the exponential function by means of addition and removal of items from the input list to the function. Our technique exploits a new…Lalit Gupta, Lev Barash, Itay Hen·Dec 27, 2019SaveLearn
An acoustic and shock wave capturing compact high-order gas-kinetic scheme with spectral-like resolutionIn this paper, a compact high-order gas-kinetic scheme (GKS) with spectral resolution will be presented and used in the simulation of acoustic and shock waves. For accurate simulation, the numerical…Fengxiang Zhao, Xing Ji, Wei Shyy et al.·Dec 27, 2019SaveLearn
An overview of self-consistent field calculations within finite basis setsA uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF)…Susi Lehtola, Frank Blockhuys, Christian Van Alsenoy·Dec 27, 2019SaveLearn
Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayerRecent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and SnP3 monolayer has been predicted to possess…Shasha Wei, Cong Wang, Guoying Gao·Dec 27, 2019SaveLearn
A Novel Sharp Interface Immersed Boundary Framework for Viscous Flow Simulations at Arbitrary Mach Number Involving Complex and Moving BoundariesThis work presents a robust and efficient sharp interface immersed boundary (IBM) framework, which is applicable for all-speed flow regimes and is capable of handling arbitrarily complex bodies…Pradeep Kumar Seshadri, Ashoke De·Dec 26, 2019SaveLearn