Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

An analysis of over-relaxation in a kinetic approximation of systems of conservation laws

The over-relaxation approach is an alternative to the Jin–Xin relaxation method in order to apply the equilibrium source term in a more precise way. This is also a key ingredient of the lattice Boltzmann method for achieving second-order accuracy. In this work, we provide an analysis of the over-relaxation kinetic scheme. We compute its equivalent equation, which is particularly useful for devising stable boundary conditions for the hidden kinetic variables.     

ESTIMATING EXTREME-VALUE INDEX FROM RECORDS

1.IntroductionLet{X.,n21}beasequenceoflidry'swithanondegeneratedistributionfunctionF(x).Supposethereexistsomeconstantsan>0,b.6RandsomeacERsuchthatwhereG.standsforoneoftheextremevaluedistributions:Heretheindex7ERisarealparameter(interpret(1 box)--'/ryase--"for7~0).Theestimationoftheextreme-valueindex7isveryimportantbothintheextremevaluetheoryandinpractice.Manystatistics,suchasHillestimator(forcaseac>0),PickandsestimatorandDekkers-EinmahLdeHaan'smomentestimatorwhicharebasedonafinitesample,…     

(Anti-)de Sitter Black Hole Entropy and Generalized Uncertainty Principle

We generalize the method that is used to study corrections to Cardy-Verlinde formula due to generalized uncertainty principle and discuss corrections to Cardy-Verlinde formula due to generalized uncertainty principle in (anti)-de Sitter space. Because in de Sitter black hole spacetime the radiation temperature of the black hole horizon is different from the one of the cosmological horizon, this spacetime is a thermodynamical non-equilibrium spacetime.     

Comparison of growth stress measurements with modelling in thin iron oxide films

High temperature oxidation of metals leads to residual stresses both in the metal and in the growing oxide. In this work, the evolution of this residual stresses is theoretically predicted in the growing oxide layers. The origin of these stresses is based on a microstructural model. Using experimental results providing from the oxidation kinetics, and an analysis proposed to describe the growth strain occurring in the thin layers, a set of equations is established allowing determining the stresses evolution with oxidation time. Then, the model is compared with experimental results obtained on both α-Fe and phosphated α-Fe, oxidised at different temperatures. Numerical data are extracted from experiments either with an asymptotic formulation or with an inverse method. These two methods give good agreement with experiments and allow extracting the model parameters.     

非参数回归函数估计的渐近正态性

本文研究了独立或相依样本时非参数回归函数的Ｎａｄａｒａｙａ-Ｗａｔｓｏｎ估计，在简洁合理的条件下，证明了估计量的渐近正态性．获得的结论可在时间序列分析中得到应用．