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We conduct a comprehensive assessment of the electronic and optical properties, as well as photovoltaic (PV) performance parameters for Mg$_{2}$Si and Ca$_{2}$Si using density-functional theory and Bethe-Salpeter equation (BSE) based…
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent $GW$ reference evaluated on the Matsubara frequency axis, referred to as BSE@sc$GW$. The self-consistent $GW$ starting point provides a robust quasiparticle…
This paper presents an adaptive stochastic spectral embedding (ASSE) method to solve the probabilistic AC optimal power flow (AC-OPF), a critical aspect of power system operation. The proposed method can efficiently and accurately estimate…
Transient X-ray and extreme ultraviolet (XUV) spectroscopies have become invaluable tools for studying photoexcited dynamics due to their sensitivity to carrier occupations and local chemical or structural changes. One of the most studied…
We study the Electrical Impedance Tomography Bayesian inverse problem for recovering the conductivity given noisy measurements of the voltage on some boundary surface electrodes. The uncertain conductivity depends linearly on a countable…
A highly efficient fast boundary element method (BEM) for solving large-scale engineering acoustic problems in a broad frequency range is developed and implemented. The acoustic problems are modeled by the Burton-Miller boundary integral…
We study the optical response of VO2 in the M1 insulating phase using methods based on density functional theory in its most recent developments. We start from a hybrid functional approach which may be a good starting point to carry out…
Superconducting pairing of electrons in nanoscale metallic particles with discrete energy levels and a fixed number of electrons is described by the reduced BCS model Hamiltonian. We show that this model is integrable by the algebraic Bethe…
We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/$GW$ approach to predict accurate neutral excitation energies of molecular systems. The BSE calculations are performed on top of the…
When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the…
In this paper, we study a novel second-order energy stable Backward Differentiation Formula (BDF) finite difference scheme for the epitaxial thin film equation with slope selection (SS). One major challenge for the higher oder in time…
To achieve Bose-Einstein condensation, one may implement evaporative cooling by dynamically regulating the power of laser beams forming the optical dipole trap. We propose and experimentally demonstrate a protocol of Bayesian optimization…
This paper is devoted to the numerical solution of the non-isothermal instationary Bingham flow with temperature dependent parameters by semismooth Newton methods. We discuss the main theoretical aspects regarding this problem. Mainly, we…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
The design and optimization of optical components, such as Bragg gratings, are critical for applications in telecommunications, sensing, and photonic circuits. To overcome the limitations of traditional design methods that rely heavily on…
We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that…
This paper is our progress report on the project "Ising spectroscopy", devoted to systematic study of the mass spectrum of particles in 2D Ising Field Theory in a magnetic field. Here we address the low-temperature regime, and develop…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
$\alpha$-Li$_x$V$_2$O$_5$ is obtained by intercalating Li between the layers of V$_2$O$_5$. The partial filling of the split-off conduction band by electron donation from Li leads to significant changes in optical properties. Here we study…
Computing excitonic spectra in quasicrystal and super-moir\'e systems constitutes a formidable challenge due to the exceptional size of the excitonic Hilbert space. Here, we demonstrate a tensor-network method for the real-space…