相关论文: Fast optical absorption spectra calculations for p…
We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excitations. Standard approaches to construct and diagonalize the…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
The treatment of the Random-Phase Approximation Hamiltonians, encountered in different frameworks, like Time-Dependent Density Functional Theory or Bethe-Salpeter equation, is complicated by their non-Hermicity. Compared to their Hermitian…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, $W$,…
Convergence with respect to the size of the k-points sampling-grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
We present a new structure preserving Lanczos algorithm for approximating the optical absorption spectrum in the context of solving full Bethe--Salpeter equation without Tamm--Dancoff approximation. The new algorithm is based on a structure…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal…
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 method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…
Understanding, optimizing, and controlling the optical absorption process, exciton gemination, and electron-hole separation and conduction in low dimensional systems is a fundamental problem in materials science. However, robust and…
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…
We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional theory (TD-DFT) for small organic dyes, oligomers of…
We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational…
We propose a decomposition method for the spectral peaks in an observed frequency spectrum, which is efficiently acquired by utilizing the Fast Fourier Transform. In contrast to the traditional methods of waveform fitting on the spectrum,…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
We propose a simple fast spectral method for the Boltzmann collision operator with general collision kernels. In contrast to the direct spectral method \cite{PR00, GT09} which requires $O(N^6)$ memory to store precomputed weights and has…