Related papers: Efficient implementation of core-excitation Bethe …
Recently developed instrumentation at the University of Washington has allowed for nonresonant x-ray emission spectra (XES) to be measured in a laboratory-setting with an inexpensive, easily operated system. We present a critical evaluation…
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…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…
The optical and electronic properties of the {\alpha}-SiTe, {\beta}-SiTe, and RX-SiTe_2 are investigated. A detailed analysis of electronic properties is done using standard density functional theory (DFT) and hybrid functional (HSE06)…
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…
Protein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein environment renormalizes excitons has remained…
This work is an extension of the work in \cite{bhatnagar18} to ground and excited states of $0^{++}, 0^{-+}$, and $1^{--}$ of heavy-light ($c\overline{u}, c\overline{s}, b\overline{u}, b\overline{s}$, and $b\overline{c}$) quarkonia in the…
Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation.…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
The last ten years have witnessed fast spreading of massively parallel computing clusters, from leading supercomputing facilities down to the average university computing center. Many companies in the private sector have undergone a similar…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…
First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
Resonant X-ray scattering (RXS) is a spectroscopy where both the power of site selective diffraction and the power of local absorption spectroscopy regarding atomic species are combined. By virtue of the dependence on the core level state…
We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spectroscopy (XES). Using Fermi's golden rule and explicit…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
To fully capitalize on the potential and versatility of resonant inelastic x-ray scattering (RIXS), it is essential to develop the capability to interpret different RIXS contributions through calculations, including the dependence on…
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…
This paper considers an intelligent reflecting sur-face (IRS)-aided simultaneous wireless information and power transfer (SWIPT) network, where multiple users decode data and harvest energy from the transmitted signal of a transmit-ter. The…