相关论文: Fast optical absorption spectra calculations for p…
$\alpha$-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…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
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 develop a fast solver for the spectral element method (SEM) applied to the two-sided fractional diffusion equation on uniform, geometric and graded meshes. By approximating the singular kernel with a degenerate kernel, we construct a…
The quasi-2D electrostatic systems, characterized by periodicity in two dimensions with a free third dimension, have garnered significant interest in many fields. We apply the sum-of-Gaussians (SOG) approximation to the Laplace kernel,…
Understanding how laser light scatters from realistic mirror surfaces is crucial for the design, com- missioning and operation of precision interferometers, such as the current and next generation of gravitational-wave detectors. Numerical…
Photoabsorption spectrum of the Xe@C$_{60}$ endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an interacting electron system by an off-diagonal…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targeted elimination of cancer cells. Luminescent transition…
We propose and experimentally realize a novel versatile protocol that allows the quantum state engineering of heralded optical coherent-state superpositions. This scheme relies on a two-mode squeezed state, linear mixing and a $n$-photon…
A streaming algorithm to compute the spectral proper orthogonal decomposition (SPOD) of stationary random processes is presented. As new data becomes available, an incremental update of the truncated eigenbasis of the estimated…
Metasurface based super absorbers exhibit near unity absorbance. While the absorption peak can be tuned by the geometry/size of the sub-wavelength resonator, broadband absorption can be obtained by placing multiple resonators of various…
We present a new implementation of the k-space interpolation scheme for electronic structure presented by E. L. Shirley, Phys. Rev. B 54, 16464 (1996). The method permits the construction of a compact k-dependent Hamiltonian using a…
We present a hybrid numerical-asymptotic (HNA) boundary element method (BEM) for high frequency scattering by two-dimensional screens and apertures, whose computational cost to achieve any prescribed accuracy remains bounded with increasing…
We demonstrate a miniaturised and highly robust system for performing Doppler-free spectroscopy on thermal atomic vapour for three frequencies as required for cold atom-based quantum technologies. The application of additive manufacturing…
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation of the screened Coulomb interaction in finite field. The…
We introduce a numerical method for computing spectral densities, and apply it to the evaluation of the local density of states (LDOS) of sparse Hamiltonians derived from tight-binding models. The approach, which we call the high-order…
We present a massively parallel, GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting…
We present a two-step method specifically tailored for band structure calculation of the small-angle moir\'{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field…
This paper presents an efficient parallel direct algorithm with near-optimal complexity for the compact fourth and sixth-order approximation of the three-dimensional Helmholtz equations [1] with the problem coefficient depending on only one…