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The two-band Hubbard model with the density of states obtained from the band calculation is applied for FeSi, which is suggested to be a Kondo insulator or a correlated band insulator. Using this model, the correlation effects on FeSi are…

Inverse problems associated with designing cylindrical thermal cloaking shells are studied. Using the optimization method these inverse problems are reduced to corresponding control problems in which the diagonal components of diagonal in…

We propose a Petrov--Galerkin spectral method for ODEs with variable coefficients. When the variable coefficients are smooth, the new method yields a strictly banded linear system, which can be efficiently constructed and solved in linear…

The phase transitions at finite temperatures in the systems described by the Bose-Fermi-Hubbard model are investigated in this work in the framework of the selfconsistent random phase approximation. The case of the hard-core bosons is…

The Landauer approach provides a conceptually simple way to calculate the intrinsic thermoelectric (TE) parameters of materials from the ballistic to the diffusive transport regime. This method relies on the calculation of the number of…

In the present paper, we study finite-temperature phase structure of two-component hard-core bosons in a cubic optical lattice. The system that we study in the present paper is an effective model for the Bose-Hubbard model with strong…

A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…

In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…

Interacting bosons in optical lattices directly expose quantum phases in a clean, highly controllable environment. This requires engineering systems with very low entropies, but the resulting temperature--interaction ratios $T/U$ of present…

Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…

New integrable boundary conditions for integrable quantum systems can be constructed by tuning of scattering phases due to reflection at a boundary and an adjacent impurity and subsequent projection onto sub-spaces. We illustrate this…

We consider the conductivity tensor for composite fermions in a close to half-filled Landau band in the temperature regime where the scattering off the potential and the trapped gauge field of random impurities dominates. The Boltzmann…

The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order tau…

Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…

We generalize ideas in the recent literature and develop new ones in order to propose a general class of contour integral methods for linear convection-diffusion PDEs and in particular for those arising in finance. These methods aim to…

We describe a code designed for hot media {(T $\ge$} a few 10$^4$ K), optically thick to Compton scattering. It computes the structure of a plane-parallel slab of gas in thermal and ionization equilibrium, illuminated on one side or on both…

The computation of a structured canonical polyadic decomposition (CPD) is useful to address several important modeling problems in real-world applications. In this paper, we consider the identification of a nonlinear system by means of a…

We study with exact diagonalization the zero temperature properties of the quarter-filled extended Hubbard model on a square lattice. We find that increasing the ratio of the intersite Coulomb repulsion, $V$, to the band width drives the…

Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…

Real-world physical systems, like composite materials and porous media, exhibit complex heterogeneities and multiscale nature, posing significant computational challenges. Computational homogenization is useful for predicting macroscopic…