Related papers: Efficient and Accurate Algorithms for Solving the …
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
The Bethe-Salpeter Equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron-hole interactions. As input, BSE calculations require single-particle states, quasiparticle…
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…
Predicting spectra and related properties such as the dielectric function of crystalline materials based on machine learning has a huge, hitherto unexplored, technological potential. For this reason, we create an ab initio database of 9915…
Starting from the two-particle Bethe-Salpeter equation in the ladder approximation and integrating over the time component of momentum, we rederive three dimensional scattering integral equations satisfying constraints of relativistic…
Different approaches to solve the spinor-spinor Bethe-Salpeter (BS) equation in Euclidean space are considered. It is argued that the complete set of Dirac matrices is the most appropriate basis to define the partial amplitudes and to solve…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
A new relativistic field-theoretic formalism called "Asymptotic Bethe-Salpeter State Method" (ABSSM) is presented, which allows to calculate both electromagnetic formfactors and hadronic scattering and production amplitudes of elementary…
Spectral decomposition of matrices is a recurring and important task in applied mathematics, physics and engineering. Many application problems require the consideration of matrices of size three with spectral decomposition over the real…
Linear and non-linear spectroscopies are powerful tools used to investigate the energetics and dynamics of electronic excited states of both molecules and crystals. While highly accurate \emph{ab initio} calculations of molecular spectra…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that made it useful in various applications, including solar cells, light-emitting diodes, and biofluorescent tagging. In order to…
A new exponent characterizing the rounding of crystal facets is found by mapping a crystal surface onto the asymmetric six-vertex model (i.e. with external fields h and v) and using the Bethe Ansatz to obtain appropriate expansions of the…
Some results obtained by a new method for solving the Bethe-Salpeter equation are presented. The method is valid for any kernel given by irreducible Feynman graphs. The Bethe-Salpeter amplitude, both in Minkowski and in Euclidean spaces,…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
We present numerical upscaling techniques for a class of linear second-order self-adjoint elliptic partial differential operators (or their high-resolution finite element discretization). As prototypes for the application of our theory we…
During the last few years, serial electron crystallography (Serial Electron Diffraction, SerialED) has been gaining attention for the structure determination of crystalline compounds that are sensitive to the irradiation of the electron…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining…