Related papers: Bethe Salpeter Equation Spectra for Very Large Sys…
The absorption of light by molecules in the atmosphere of Earth is a complication for ground-based observations of astrophysical objects. Comprehensive information on various molecular species is required to correct for this so called…
Using our recently proposed Bethe-Salpeter $G_0W_0$ formulation, we explore the optical absorption spectra of fullerene (C$_{60}$) near coinage metal surfaces (Cu, Ag, and Au). We pay special attention to how the surface plasmon $\omega_S$…
Considering the fact that some excited states of the heavy quarkonia (charmonium and bottomonium) still missing in experimental observations and potential applications of the relevant wave functions of the bound states, we re-analyze the…
We present a many-body calculation of the band structure and optical spectrum of the layered hybrid organic-inorganic halide perovskites in the Ruddlesden-Popper phase with the general formula A$^{'}_{2}$A$_{n-1}$M$_{n}$X$_{3n+1}$, focusing…
The transport of charged particles or photons in a scattering medium can be modelled with a Boltzmann equation. The mathematical treatment for scattering in such scenarios is often simplified if evaluated in a frame where the scattering…
In the heavy quark limit, the heavy baryons \omega_{Q}^{(*)} (\omega could be \Sigma, \Xi or \Omega and Q=b or c) are regarded as composed of a heavy quark and an axial vector, light diquark with good spin and isospin quantum numbers. Based…
We investigate the light quarkonium spectrum using a covariant Dyson-Schwinger-Bethe-Salpeter-equation approach to QCD. We discuss splittings among as well as orbital angular momentum properties of various states in detail and analyze…
We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To this end, we combine our fragment…
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…
A covariant model of elastic pion-nucleon scattering based on the Bethe-Salpeter equation is presented. We obtain a good description of the S- and P-wave phase shifts up to 360 MeV laboratory energy. We also compare results from the…
We solve the Bethe-Salpeter equation (BSE) for a system of a heavy quark-antiquark pair interacting with a Poincare invariant generalization of screened linear confining potential. In order to get reliable description the Lorentz scalar…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…