Symplectic Pseudospectral Time-Domain Scheme for Solving Time-Dependent Schrodinger EquationA symplectic pseudospectral time-domain (SPSTD) scheme is developed to solve Schrodinger equation. Instead of spatial finite differences in conventional finite-difference time-domain (FDTD) method,…Jing Shen, Wei E. I. Sha, Xiaojing Kuang et al.·May 8, 2018SaveLearn
A species-clustered ODE solver for large-scale chemical kinetics using detailed mechanismsIn this study, a species-clustered ordinary differential equations (ODE) solver for chemical kinetics with large detailed mechanisms based on operator-splitting is presented. The ODE system is split…Jian-Hang Wang, Shucheng Pan, Xiangyu Y. Hu et al.·May 8, 2018SaveLearn
Modeling nonlinear wave-body interaction with the Harmonic Polynomial Cell method combined with the Immersed Boundary Method on a fixed gridTo model the propagation of large water waves and associated loads applied to offshore structures, scientists and engineers have a need of fast and accurate models. A wide range of models have been…Fabien Robaux, Michel Benoit·May 7, 2018SaveLearn
Electronic, Elastic and X-ray spectroscopic properties of direct and inverse full Heusler compounds: DFT+U studyHalf-metallicity, low magnetic damping and high curie temperature (TC) are crucial for application in spintronics and full Heusler alloys in this regard exhibit remarkable properties. Herein, we have…Lalrinkima, Gennady M. Mikhailov, D. P. Rai·May 7, 2018SaveLearn
Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisitedThe flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theorem, affecting both…Efrem Braun, S. Mohamad Moosavi, Berend Smit·May 6, 2018SaveLearn
Predicting clinical significance of BRCA1 and BRCA2 single nucleotide substitution variants with unknown clinical significance using probabilistic neural network and deep neural network-stacked autoencoderNon-synonymous single nucleotide polymorphisms (nsSNPs) are single nucleotide substitution occurring in the coding region of a gene and leads to a change in amino-acid sequence of protein. The…Ehsan Rahmatizad KhajePasha, Mahdi Bazarghan, Hamidreza Kheiri Manjili et al.·May 6, 2018SaveLearn
Nodal-chain network, intersecting nodal rings and triple points coexisting in nonsymmorphic Ba3Si4Coexistence of topological elements in a topological metal/semimetal (TM) has gradually attracted attentions. However, the non-topological factors always mess up the Fermi surface and cover…Jin Cai, Yuee Xie, Po-Yao Chang et al.·May 3, 2018SaveLearn
Application of discrete adjoint method to sensitivity and uncertainty analysis in steady-state two-phase flow simulationsVerification, validation and uncertainty quantification (VVUQ) have become a common practice in thermal-hydraulics analysis. An important step in the uncertainty analysis is the sensitivity analysis…Guojun Hu, Tomasz Kozlowski·May 3, 2018SaveLearn
Planet-disc interactions with Discontinuous Galerkin Methods using GPUsWe present a two-dimensional Cartesian code based on high order discontinuous Galerkin methods, implemented to run in parallel over multiple GPUs. A simple planet-disc setup is used to compare the…David A. Velasco-Romero, Maria Han Veiga, Romain Teyssier et al.·May 3, 2018SaveLearn
A fast moving least squares approximation with adaptive Lagrangian mesh refinement for large scale immersed boundary simulationsIn this paper we propose and test the validity of simple and easy-to-implement algorithms within the immersed boundary framework geared towards large scale simulations involving thousands of…Vamsi Spandan, Detlef Lohse, Marco D. de Tullio et al.·May 3, 2018SaveLearn
Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire siliconMolecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in…Haikuan Dong, Zheyong Fan, Libin Shi et al.·May 1, 2018SaveLearn
Revisiting PbTe to identify how thermal conductivity is really limitedDue to the long range interaction in lead telluride (PbTe), the transverse optical (TO) phonon becomes soft around the Brillouin zone center. Previous studies have postulated that this zone-center…Shenghong Ju, Takuma Shiga, Lei Feng et al.·May 1, 2018SaveLearn
Uncertainty Quantification in Non-Equilibrium Molecular Dynamics Simulations of Thermal TransportBulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite…Manav Vohra, Ali Yousefzadi Nobakht, Seungha Shin et al.·Apr 30, 2018SaveLearn
Reducing Noise for PIC Simulations Using Kernel Density Estimation AlgorithmNoise is a major concern for Particle-In-Cell (PIC) simulations. We propose a new theoretical and algorithmic framework to evaluate and reduce the noise level for PIC simulations based on the Kernel…Wentao Wu, Hong Qin·Apr 30, 2018SaveLearn
A high-order lattice Boltzmann model for the Cahn-Hilliard equationIn this paper, a lattice Boltzmann model with the single-relaxation-time model for the Cahn-Hilliard equation (CHE) is proposed. The discrete source term is redesigned through a third-order…Chunhua Zhang, Zhaoli Guo, Hong Liang·Apr 30, 2018SaveLearn
A Computational Study of the Collapse of a Cloud with 12500 Gas Bubbles in a LiquidWe investigate the process of cloud cavitation collapse through large-scale simulation of a cloud composed of 12500 gas bubbles. A finite volume scheme is used on a structured Cartesian grid to solve…Ursula Rasthofer, Fabian Wermelinger, Petr Karnakov et al.·Apr 30, 2018SaveLearn
Channel thickness optimization for ultra thin and 2D chemically doped TFETs2D material based tunnel FETs are among the most promising candidates for low power electronics applications since they offer ultimate gate control and high current drives that are achievable through…Chin-Yi Chen, Tarek A. Ameen, Hesameddin Ilatikhameneh et al.·Apr 30, 2018SaveLearn
Simulation model for the propagation of second mode streamers in dielectric liquids using the Townsend--Meek criterionA simulation model for second mode positive streamers in dielectric liquids is presented. Initiation and propagation is modeled by an electron-avalanche mechanism and the Townsend--Meek criterion.…I. Madshaven, P. -O. Åstrand, O. L. Hestad et al.·Apr 27, 2018SaveLearn
PASTA: Python Algorithms for Searching Transition stAtesChemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the reaction pathway allows…Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee et al.·Apr 27, 2018SaveLearn
Discrete discontinuous basis projection method for large-scale electronic structure calculationsWe present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To…Qimen Xu, Phanish Suryanarayana, John E. Pask·Apr 27, 2018SaveLearn
Efficient computational design and optimization of dielectric metamaterial devicesDielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends…Boaz Blankrot, Clemens Heitzinger·Apr 25, 2018SaveLearn
Sequential Fully Implicit Formulation for Compositional Simulation using Natural VariablesThe Sequential Fully Implicit (SFI) method was proposed to simulate coupled immiscible multiphase fluid flow in porous media. Later, it was extended to the black-oil model, whereby the gas component…A. Moncorge, H. A. Tchelepi, P. Jenny·Apr 25, 2018SaveLearn
Non-modal analysis of spectral element methods: Towards accurate and robust large-eddy simulationsWe introduce a non-modal analysis technique that characterizes the diffusion properties of spectral element methods for linear convection-diffusion systems. While strictly speaking only…Pablo Fernandez, Rodrigo Moura, Gianmarco Mengaldo et al.·Apr 25, 2018SaveLearn
A Deep Learning based Approach to Reduced Order Modeling for Turbulent Flow Control using LSTM Neural NetworksReduced Order Modeling (ROM) for engineering applications has been a major research focus in the past few decades due to the unprecedented physical insight into turbulence offered by high-fidelity…Arvind T. Mohan, Datta V. Gaitonde·Apr 24, 2018SaveLearn
Recent advances in the evolution of interfaces: thermodynamics, upscaling, and universalityWe consider the evolution of interfaces in binary mixtures permeating strongly heterogeneous systems such as porous media. To this end, we first review available thermodynamic formulations for binary…M. Schmuck, G. A. Pavliotis, S. Kalliadasis·Apr 24, 2018SaveLearn