Related papers: Bethe Salpeter Equation Spectra for Very Large Sys…
The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…
Spectral splitting of the sunlight using diffractive optical elements (DOEs) is an effective method to increase the efficiency of solar panels. Here, we design phase-only DOEs by using an iterative optimization algorithm to spectrally split…
Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the…
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common…
A new family of exactly solvable one dimensional models with a hard-core repulsive potential is solved by the Bethe Ansatz for an arbitrary hard-core radius. The exact ground state phase diagrams in a plane 'electron density - on-site…
Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's…
We show how to describe Coulomb renormalization effects and dielectric screening in semiconductors and semiconductor nanostructures within a first-principles density-matrix description. Those dynamic variables and approximation schemes…
We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address…
A numerical method for solving elliptic PDEs with variable coefficients on two-dimensional domains is presented. The method is based on high-order composite spectral approximations and is designed for problems with smooth solutions. The…
Effects of Coulomb interactions and lattice fluctuations in the optical absorption spectra of C60 and C70 are theoretically investigated by using a tight binding model with long-range Coulomb interaction and bond disorder. Anisotropy…
While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and…
Semiconductor Bloch equations, which microscopically describe the dynamics of a Coulomb interacting, spin-unpolarized electron-hole plasma, can be solved in two limits: the coherent and the quasi-equilibrium regime. These equations have…
A covariant field theoretical approach to deep inelastic scattering on the deuteron is presented. The deuteron structure function is calculated in terms of the Bethe-Salpeter amplitude. Numerical calculations for the nucleon contribution…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
High-resolution cross-correlation methods are widely used to discover and to characterise atomic and molecular species in exoplanet atmospheres. The characteristic cross-correlation signal is typically represented as a function of the…
For the first time, the inhomogeneous Bethe-Salpeter Equation for an interacting system, composed by two massive scalars exchanging a massive scalar, is numerically investigated in ladder approximation, directly in Minkowski space, by using…
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…
In the framework of the covariant Bethe-Salpeter formalism we calculate the amplitude of electrodisintegration of the deuteron near the threshold energy. Due to the small relative momentum of the final np-pair, the deuteron break-up process…
The experimental - calculated method is proposed to determine the full energy peak efficiency (FEPE) of detectors {\epsilon}(E) in case a measurement of the large-volume samples. Water is used as standard absorber in which the linear…