Related papers: Accelerating Optical Absorption Spectra and Excito…
Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…
Realizing an NbN superconducting nanowire single-photon detector (SNSPD) with a 100% intrinsic detection efficiency (IDE) at the near-infrared wavelengths is still challenging. Herein, we developed a post-processing method to increase the…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Excitonic effects in solids can be calculated using the Bethe-Salpeter equation (BSE) or the Casida equation of time-dependent density-functional theory (TDDFT). In both methods, the Tamm-Dancoff approximation (TDA), which decouples…
Spectroscopic calculations are carried out, for the description of the shape/phase transition in Pt nuclei in terms of the Interacting Boson Model (IBM) Hamiltonian derived from (constrained) Hartree-Fock-Bogoliubov (HFB) calculations with…
We re-calculate the exclusive semileptonic and nonleptonic decays of $B_c$ meson to a $P$-wave charmonium in terms of the improved Bethe-Salpeter (B-S) approach, which is developed recently. Here the widths for the exclusive semileptonic…
Numerical integration and emulation are fundamental topics across scientific fields. We propose novel adaptive quadrature schemes based on an active learning procedure. We consider an interpolative approach for building a surrogate…
We calculate the two-photon absorption in bulk and single layer hexagonal boron nitride (hBN) both by an ab-initio real-time Bethe-Salpeter approach and by a the real-space solution of the excitonic problem in tight-binding formalism. The…
Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…
In this paper we propose and analyze a (temporally) third order accurate backward differentiation formula (BDF) numerical scheme for the no-slope-selection (NSS) equation of the epitaxial thin film growth model, with Fourier pseudo-spectral…
Reduced electron screening in two-dimension plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the…
Estimating the probability of rare failure events is an essential step in the reliability assessment of engineering systems. Computing this failure probability for complex non-linear systems is challenging, and has recently spurred the…
A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one "artificial intelligence" process: a genetic algorithm (GVPFIT); non-linear…
In this paper we introduce a new fix point iteration scheme for solving nonlinear electromagnetic scattering problems. The method is based on a spectral formulation of Maxwell's equations called the Bidirectional Pulse Propagation…
It is well known that the ambient environment can dramatically renormalize the quasiparticle gap and exciton binding energies in low-dimensional materials, but the effect of the environment on the energy splitting of the spin-singlet and…
The majority of the most common physical phenomena can be described using partial differential equations (PDEs). However, they are very often characterized by strong nonlinearities. Such features lead to the coexistence of multiple…
Mapping energy transformation pathways and dissipation on the nanoscale and understanding the role of local structure on dissipative behavior is a challenge for imaging in areas ranging from electronics and information technologies to…
Helmholtz decompositions of the elastic fields open up new avenues for the solution of linear elastic scattering problems via boundary integral equations (BIE) [Dong, Lai, Li, Mathematics of Computation,2021]. The main appeal of this…
Microstructure characterisation has been greatly enhanced through the use of electron backscatter diffraction (EBSD), where rich maps are generated through analysis of the crystal phase and orientation in the scanning electron microscope…