Related papers: A Guide to Molecular Properties from the Bethe-Sal…
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…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…
We use a diagrammatic hopping expansion to calculate finite-temperature Green functions of the Bose-Hubbard model which describes bosons in an optical lattice. This technique allows for a summation of subsets of diagrams, so the divergence…
The calculation of the equilibrium optical properties of bulk silicon by using the Bethe--Salpeter equation solved in the Kohn--Sham basis represents a cornerstone in the development of an ab--initio approach to the optical and electronic…
Development of experimental techniques at nanoscale resulted in ability to perform spectroscopic measurements on single-molecule current carrying junctions. These experiments are natural meeting point for research fields of optical…
The Bethe-Salpeter (BS) amplitude for $\pi N$ scattering is evaluated at the off mass shell points corresponding to the Low Energy Theorems (LET) based on PCAC and current algebra. The results suggest a way of maintaining consistency…
The quality of astrochemical models is highly dependent on reliable binding energy (BE) values that consider the morphological and energetic variety of binding sites on the surface of ice-grain mantles. Here, we present the Binding Energy…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
Recent advances in molecular cooling have enabled the realization of strongly dipolar Bose-Einstein condensates (BECs) of molecules, and BECs of many different molecular species may become experimentally accessible in the near future. Here,…
The accuracy of one-shot $G_0W_0$ and Bethe-Salpeter equation (BSE) calculations depends strongly on the underlying starting-point eigensystem, which is commonly obtained from a mean-field density-functional approximation. Range-separated…
The Bethe-Salpeter (BS) equation for scalar-scalar bound states in scalar theories without derivative coupling is formulated and solved in Minkowski space. This is achieved using the perturbation theory integral representation (PTIR), which…
The Bethe-Salpeter (BS) equation for scalar-scalar bound states in scalar theories without derivative coupling is formulated and solved in Minkowski space. This is achieved using the perturbation theory integral representation (PTIR), which…
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…
An attempt to formulate the optical model of particle-hole-type excitations (including giant resonances) is undertaken. The model is based on the Bethe--Goldstone equation for the particle-hole Green function. This equation involves a…
Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe…
We develop a self-consistent, Gravitoelectromagnetic (GEM) formulation of a slowly rotating, self-gravitating and dilute Bose-Einstein condensate (BEC), intended for astrophysical applications in the context of dark matter halos. GEM…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…