相关论文: Fast optical absorption spectra calculations for p…
In order to realize the significant potential of optical materials such as metal halides, computational techniques which give accurate optical properties are needed, which can work hand-in-hand with experiments to generate high efficiency…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
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…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
We develop an improved stochastic formalism for the Bethe-Salpeter equation, based on an exact separation of the effective-interaction $W$ to two parts, $W=(W-v_W)+v_W$ where the latter is formally any translationally-invariant interaction…
The optical absorption spectrum of the three most stable isomers of the Ag11 system was calculated using the time-dependent density functional theory, with the generalized gradient approximation for the exchange and correlation potential,…
The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high…
In this paper, a fast synthetic iterative scheme is developed to accelerate convergence for the implicit DOM based on the stationary phonon BTE. The key innovative point of the present scheme is the introduction of the macroscopic synthetic…
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…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
The Bethe-Salpeter Equation (BSE) is the workhorse method to study excitons in materials. The BSE Hamiltonian size, which depends on how many valence-to-conduction band transitions are considered, needs to be chosen to be sufficiently large…
A simple geometric shaping method is proposed for optical wireless communication systems based on intensity modulation and direct detection (IM/DD) from an information-theoretic perspective. Constellations consisting of equiprobable levels…
For a large Hermitian matrix $A\in \mathbb{C}^{N\times N}$, it is often the case that the only affordable operation is matrix-vector multiplication. In such case, randomized method is a powerful way to estimate the spectral density (or…
We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…