Probabilistic Neural-Network Based 2D Travel Time TomographyTravel time tomography for the velocity structure of a medium is a highly non-linear and non-unique inverse problem. Monte Carlo methods are becoming increasingly common choices to provide…Stephanie Earp, Andrew Curtis·Jun 27, 2019SaveLearn
Deep neural network for the dielectric response of insulatorsWe introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab-initio density functional…Linfeng Zhang, Mohan Chen, Xifan Wu et al.·Jun 27, 2019SaveLearn
HEMELB Acceleration and Visualization for Cerebral AneurysmsA weakness in the wall of a cerebral artery causing a dilation or ballooning of the blood vessel is known as a cerebral aneurysm. Optimal treatment requires fast and accurate diagnosis of the…Sahar Soheilian Esfahani, Xiaojun Zhai, Minsi Chen et al.·Jun 27, 2019SaveLearn
Temperature-Dependent Lifetimes of Low-Frequency Adsorbate Modes from Non-Equilibrium Molecular Dynamics SimulationsWe present calculations on the damping of a low-frequency adsorbate mode on a metal surface, namely the frustrated translation of Na on Cu(100). For the first time, vibrational lifetimes of excited…Francesco Nattino, Jörg Meyer·Jun 27, 2019SaveLearn
Transformation Properties under the Operations of the Molecular Symmetry Groups G36 and G36(EM) of Ethane H3CCH3In the present work, we report a detailed description of the symmetry properties of the eight-atomic molecule ethane, with the aim of facilitating the variational calculations of rotation-vibration…Thomas M. Mellor, Sergey N. Yurchenko, Barry P. Mant et al.·Jun 27, 2019SaveLearn
Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic caseWe extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the…Andrea Urru, Andrea Dal Corso·Jun 27, 2019SaveLearn
Collisional excitation of NH(3Σ-) by Ar: A new ab initio 3D potential energy surface and scattering calculationsCollisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(X3Σ-)-Ar…D. Prudenzano, F. Lique, R. Ramachandran et al.·Jun 27, 2019SaveLearn
Integration of adversarial autoencoders with residual dense convolutional networks for estimation of non-Gaussian hydraulic conductivitiesInverse modeling for the estimation of non-Gaussian hydraulic conductivity fields in subsurface flow and solute transport models remains a challenging problem. This is mainly due to the non-Gaussian…Shaoxing Mo, Nicholas Zabaras, Xiaoqing Shi et al.·Jun 26, 2019SaveLearn
Using Graph Partitioning for Scalable Distributed Quantum Molecular DynamicsThe simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning…Hristo N. Djidjev, Georg Hahn, Susan M. Mniszewski et al.·Jun 26, 2019SaveLearn
A non-perturbative approach to computing seismic normal modes in rotating planetsA Continuous Galerkin method-based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a…Jia Shi, Ruipeng Li, Yuanzhe Xi et al.·Jun 25, 2019SaveLearn
A unified sparse optimization framework to learn parsimonious physics-informed models from dataMachine learning (ML) is redefining what is possible in data-intensive fields of science and engineering. However, applying ML to problems in the physical sciences comes with a unique set of…Kathleen Champion, Peng Zheng, Aleksandr Y. Aravkin et al.·Jun 25, 2019SaveLearn
Multi-component chemo-mechanics based on transport relations for the chemical potentialA chemo-mechanical model for a finite-strain elasto-viscoplastic material containing multiple chemical components is formulated and an efficient numerical implementation is developed to solve the…Pratheek Shanthraj, Chuanlai Liu, Amirhassan Akbarian et al.·Jun 25, 2019SaveLearn
Accelerating Deep Reinforcement Learning strategies of Flow Control through a multi-environment approachDeep Reinforcement Learning (DRL) has recently been proposed as a methodology to discover complex Active Flow Control (AFC) strategies [Rabault, J., Kuchta, M., Jensen, A., Reglade, U., & Cerardi, N.…Jean Rabault, Alexander Kuhnle·Jun 25, 2019SaveLearn
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling PerspectivePredicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery.…Chengqiang Lu, Qi Liu, Chao Wang et al.·Jun 25, 2019SaveLearn
Hierarchical Particle-Mesh: an FFT-accelerated Fast Multipole MethodI describe a modification to the original Fast Multipole Method (FMM) of Greengard & Rokhlin that approximates the gravitation field of an FMM cell as a small uniform grid (a "gridlet") of…Nickolay Y. Gnedin·Jun 25, 2019SaveLearn
Generalization of Fourier's law into viscous heat equationsHeat conduction in dielectric crystals originates from the propagation of atomic vibrations, whose microscopic dynamics is well described by the linearized phonon Boltzmann transport equation.…Michele Simoncelli, Nicola Marzari, Andrea Cepellotti·Jun 24, 2019SaveLearn
Weak ferromagnetism in hexagonal Mn3Z (Z=Sn, Ge, Ga) alloysWe present combined spin model and first principles electronic structure calculations to study the weak ferromagnetism in bulk Mn3Z (Z=Sn, Ge, Ga) compounds. The spin model parameters were…Bendegúz Nyári, András Deák, László Szunyogh·Jun 24, 2019SaveLearn
Voltage-controlled skyrmion-based artificial synapse in a synthetic antiferromagnetSpintronics exhibits significant potential in neuromorphic computing system with high speed, high integration density, and low dissipation. In this letter, we propose an ultralow-dissipation…Ziyang Yu, Maokang Shen, Zhongming Zeng et al.·Jun 24, 2019SaveLearn
Chemical-potential Multiphase Lattice Boltzmann Method with Superlarge Density RatiosThe liquid-gas density ratio is a key property of multiphase flow methods to model real fluid systems. Here, a chemical-potential multiphase lattice Boltzmann method is constructed to realize…Binghai Wen, Liang Zhao, Wen Qiu et al.·Jun 23, 2019SaveLearn
Simulating Maxwell-Schrödinger Equations by High-Order Symplectic FDTD AlgorithmA novel symplectic algorithm is proposed to solve the Maxwell-Schrödinger (M-S) system for investigating light-matter interaction. Using the fourth-order symplectic integration and fourth-order…Guoda Xie, Zhixiang Huang, Ming Fang et al.·Jun 23, 2019SaveLearn
Atom-in-jellium equations of state for cryogenic liquidsEquations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigorous path integral…Thomas Lockard, Marius Millot, Burkhard Militzer et al.·Jun 22, 2019SaveLearn
Extended MARTINI Water Model for Heat Transfer StudiesThe computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus…Sumith Yesudasan·Jun 22, 2019SaveLearn
Numerical analysis of eikonal equationThe Maxwell equations have a fairly simple form. However, finding solutions of Maxwell's equations is an extremely difficult task. Therefore, various simplifying approaches are often used in…D. S. Kulyabov, A. V. Korolkova, T. R. Velieva et al.·Jun 22, 2019SaveLearn
A Performance and Cost Assessment of Machine Learning Interatomic PotentialsMachine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of…Yunxing Zuo, Chi Chen, Xiangguo Li et al.·Jun 20, 2019SaveLearn
Discrete effects on some boundary schemes of multiple-relaxation-time lattice Boltzmann model for convection-diffusion equationsIn this paper, we perform a more general analysis on the discrete effects of some boundary schemes of the popular one- to three-dimensional DnQq multiple-relaxation-time lattice Boltzmann model for…Yao Wu, Yong Zhao, Zhenhua Chai et al.·Jun 20, 2019SaveLearn