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We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Quasi-equilibrium approximation is a widely used closure approximation approach for model reduction with applications in complex fluids, materials science, etc. It is based on the maximum entropy principle and leads to thermodynamically…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Due to the importance of using supercapacitors in electronic storage devices, improving their efficiency is one of the topics that has attracted the attention of many researchers. Choosing the proper electrolyte for supercapacitors is one…
We present a hybrid spectral element-Fourier spectral method for solving the coupled system of Navier-Stokes and Cahn-Hilliard equations to simulate wall-bounded two-phase flows in a three-dimensional domain which is homogeneous in at least…
In this paper we show that we can use a modified version of the h-p spectral element method proposed in \cite{duttora1,duttom,duttora2,tomarth} to solve elliptic problems with general boundary conditions to exponential accuracy on polygonal…
A spectral element method (SEM) is developed to solve polarized radiative transfer in multidimensional participating medium. The angular discretization is based on the discrete-ordinates approach, and the spatial discretization is conducted…
This paper presents a novel battery modeling framework based on the enhanced single particle model (ESPM) to account for degradation mechanisms of second-life batteries. While accounting for the transport and electrochemical phenomena in…
A method of measuring the relative phase of the energy gap in a high-temperature superconductor is suggested for electron energy loss spectroscopy. Energy-resolved measurements of off-specular scattering should show a feature similar to the…
An electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field time scales for planar EDLC relaxation to equilibrium, after a…
A Poisson-Boltzmann approach is used to determine the double-layer integral and differential capacitances in a finite-length situation for an electrolytic cell. By means of simple analytical calculations, it is shown how these quantities…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and optics design of nanostructured components. As has been shown in previous benchmarks some of the presently used…
Energetic disorder has been known for decades to limit the performance of structurally disordered semiconductors such as amorphous silicon and organic semiconductors. However, in the past years, high performance organic solar cells have…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
We use high-precision spectroscopy and detailed theoretical modelling to determine the form of the coupling between a superconducting phase qubit and a two-level defect. Fitting the experimental data with our theoretical model allows us to…
The development of novel electrolytes and electrodes for supercapacitors is hindered by a gap of several orders of magnitude between experimentally measured and theoretically predicted charging timescales. Here, we propose an electrode…
Neutrinoless double beta decay searches are currently among the major foci of experimental physics. The observation of such a decay will have important implications in our understanding of the intrinsic nature of neutrinos and shed light on…
Semi-implicit semi-Lagrangian (SISL) methods are commonly used for the shallow water equations (SWE) because they allow for larger time steps than those permitted by the Courant-Friedrichs-Lewy (CFL) stability condition in Eulerian schemes.…