Application of a Runge-Kutta scheme for high-speed inviscid internal flows

A multi-stage Runge-Kutta method is analyzed for solving the two-dimensional Euler equations for external and internal flow problems. Subsonic, supersonic and, highly supersonic flows are studied. Various techniques for accelerating the convergence to a steady state are described and analyzed. Effects of the grid aspect ratio on the rate of convergence are evaluated. An enthalpy damping technique applicable to supersonic flows is described in detail. Numerical results for supersonic flows containing both oblique and normal shocks are presented confirming the efficiency of the method

The effect of vanadium-carbon monolayer on the adsorption of tungsten and carbon atoms on tungsten-carbide (0001) surface

We report a first-principles calculations to study the effect of a vanadium-carbon (VC) monolayer on the adsorption process of tungsten (W) and carbon (C) atoms onto tungsten-carbide (WC) (0001) surface. The essential configuration for the study is a supercell of hexagonal WC with a (0001) surface. When adding the VC monolayer, we employed the lowest energy configuration by examining various configurations. The total energy of the system is computed as a function of the W or C adatoms’ height from the surface. The adsorption of a W and C adatom on a clean WC (0001) surface is compared with that of a W and C adatom on a WC (0001) surface with VC monolayer. The calculations show that the adsorption energy increased for both W and C adatoms in presence of the VC monolayer. Our results provide a fundamental understanding that can explain the experimentally observed phenomena of inhibited grain growth during sintering of WC or WC-Co powders in presence of VC

Accurate Description of Photoionization Dynamical Parameters

Calculation of dynamical parameters for photoionization requires an accurate description of the initial and final states of the system, as well as of the outgoing electron. We show that using a linear combination of atomic orbitals B-spline density functional theory (DFT) method to describe the outgoing electron, in combination with correlated equation of motion coupled cluster singles and double Dyson orbitals, gives good agreement with experiment and outperforms other simpler approaches, like plane and Coulomb waves, used to describe the photoelectron. Results are presented for cross-sections, angular distributions, and dichroic parameters in chiral molecules, as well as for photoionization from excited states. We also present a comparison with the results obtained using Hartree-Fock and DFT molecular orbitals selected according to Koopmans' theorem for the bound states

Accurate Relativistic Real-Time TDDFT for Valence and Core Attosecond Transient Absorption Spectroscopy

Attosecond pump-probe transient absorption spectroscopy (TAS) has opened the possibility to study pure electron dynamics on its natural time scale. However, due to the out-of-equilibrium nature of the process, first-principle theoretical modelling remains a challenging task, specially for heavy elements and/or core excitations where relativistic corrections become imperative, as the spectra contain significant imprints of both scalar and spin-orbit relativistic effects. To alleviate this problem, we formulated a methodology for computing TAS spectrum within the relativistic real-time time-dependent density functional theory (RT-TDDFT) framework, for both the valence and core energy regime. Even though RT simulations using full four-component (4c) method are feasible, they are still computationally expensive, especially for TAS. Therefore, in addition to the 4c approach, we have introduced the atomic mean-field exact two-component (amfX2C) Hamiltonian for RT-TDDFT, which accounts for one- and two-electron picture-change corrections and preserves the accuracy of the parent 4c method but at a fraction of its computational cost. Finally, we apply the amfX2C approach to study valence and near L 2,3 -edge TAS processes of experimentally relevant systems, providing additional physical insights through the lens of non-equilibrium response theory

On the role of a new type of correlated disorder in extended electronic states in the Thue-Morse lattice

A new type of correlated disorder is shown to be responsible for the appearance of extended electronic states in one-dimensional aperiodic systems like the Thue-Morse lattice. Our analysis leads to an understanding of the underlying reason for the extended states in this system, for which only numerical evidence is available in the literature so far. The present work also sheds light on the restrictive conditions under which the extended states are supported by this lattice.Comment: 11 pages, LaTeX V2.09, 1 figure (available on request), to appear in Physical Review Letter

Learning to Fix Build Errors with Graph2Diff Neural Networks

Professional software developers spend a significant amount of time fixing builds, but this has received little attention as a problem in automatic program repair. We present a new deep learning architecture, called Graph2Diff, for automatically localizing and fixing build errors. We represent source code, build configuration files, and compiler diagnostic messages as a graph, and then use a Graph Neural Network model to predict a diff. A diff specifies how to modify the code’s abstract syntax tree, represented in the neural network as a sequence of tokens and of pointers to code locations. Our network is an instance of a more general abstraction which we call Graph2Tocopo, which is potentially useful in any development tool for predicting source code changes. We evaluate the model on a dataset of over 500k real build errors and their resolutions from professional developers. Compared to the approach of DeepDelta [23], our approach tackles the harder task of predicting a more precise diff but still achieves over double the accuracy