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The effects of MHD boundary layer flow of non-linear thermal radiation with convective heat transfer and non-uniform heat source/sink in presence of thermophortic velocity and chemical reaction investigated in this study. Suitable…
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
In this paper we study the randomized heat equation with homogeneous boundary conditions. The diffusion coeffcient is assumed to be a random variable and the initial condition is treated as a stochastic process. The solution of this…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
In the present paper pressure-temperature phase diagram of a generalized Hubbard model with correlated hopping in a paramagnetic state at half-filling is determined by means of the generalized mean-field approximation in the Green function…
The effects of a finite system volume on thermodynamic quantities, such as the pressure, energy density, specific heat, speed of sound, conserved charge susceptibilities and correlations, in hot and dense strongly interacting matter are…
We study the finite temperature properties of the extended Bose-Hubbard model on a cubic lattice. This model exhibits the so-called supersolid state. To start with, we investigate ordering processes by quantum Monte Carlo simulations, and…
Additive manufacturing (AM) enables the development of high-performance architected cellular materials, emphasizing the growing importance of establishing programmable and predictable energy absorption capabilities. This study evaluates the…
In this work, we propose an efficient and robust multigrid method for solving the time-fractional heat equation. Due to the nonlocal property of fractional differential operators, numerical methods usually generate systems of equations for…
The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…
Hyper-viscoelastic polymers have multiple areas of application including aerospace, biomedicine, and automotive. Their mechanical responses are therefore extremely important to understand, particularly because they exhibit strong rate and…
We elaborate the recently introduced theory of flow stress, including yield strength, in polycrystalline materials under quasi-static plastic deformations, thereby extending the case of single-mode aggregates to multimodal ones in the…
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…
We developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range…
We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference…
The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…
We investigate the thermoelectric properties of a system near a pressure driven Mott-Hubbard transition. The dependence of the thermopower and the figure of merit on pressure and temperature within a degenerate Hubbard model for integer…
We study the QCD phase structure at high temperature and density adopting a histogram method. Because the quark determinant is complex at finite density, the Monte-Carlo method cannot be applied directly. We use a reweighting method and try…
Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a…
The modeling of damage processes in materials constitutes an ill-posed mathematical problem which manifests in mesh-dependent finite element results. The loss of ellipticity of the discrete system of equations is counteracted by…