Related papers: A Guide to Molecular Properties from the Bethe-Sal…
The Bethe-Salpeter equation for the electron-hole correlation function is the state-of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this equation yield the full dielectric response, including both…
Two examples of recent progress in applications of the Dyson-Schwinger equation (DSE) formalism are presented: (1) Strong coupling quantum electrodynamics in 4 dimensions (QED$_4$) is an often studied model, which is of interest both in its…
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…
A general approach for the calculation of the incoherent intensity scattered by a random medium with rough boundaries has been developed using a Green function formalism. The random medium consists of spherical particles whose physical…
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential…
Excitonic effects due to electron-hole coupling play a fundamental role in renormalising energy levels in dye sensitised and organic solar cells determining the driving force for electron extraction. We show that first-principles…
GW calculations with fully self-consistent G and W -- based on the iterative solution of the Dyson equation -- provide an approach for consistently describing ground and excited states on the same quantum mechanical level. We show that for…
In this work we calculate the mass spectrum and decay constants of ground and excited states of heavy-light $P$-wave mesons such as $1^{++}$ and $1^{+-}$, with quark composition, $c\overline{u}, c\overline{s}, b\overline{u}, b\overline{s}$,…
We discuss the general form of the transmission spectrum through a molec- ular junction in terms of the Green function of the isolated molecule. By introducing a tight binding method, we are able to translate the Green func- tion properties…
Spectral estimation (SE) aims to identify how the energy of a signal (e.g., a time series) is distributed across different frequencies. This can become particularly challenging when only partial and noisy observations of the signal are…
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, $W$,…
Correlated quantum many-particle systems out of equilibrium are of high interest in many fields, including correlated solids, ultracold atoms or dense plasmas. Accurate theoretical description of these systems is challenging both,…
While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and…
Machine Learning methods are emerging as faster and efficient alternatives to numerical simulation techniques. The field of Scientific Computing has started adopting these data-driven approaches to faithfully model physical phenomena using…
The interaction kernel in the Bethe-Salpeter equation for quark-antiquark bound states is derived from the Bethe-Salpeter equations satisfied by the quark-antiquark four-point Green's function. The latter equations are established based on…
We present a new first-principles formalism for calculating forces for optically excited electronic states using the interacting Green's function approach with the GW-Bethe Salpeter Equation method. This advance allows for efficient…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
In this paper, we mainly review recent results on mathematical theory and numerical methods for Bose-Einstein condensation (BEC), based on the Gross-Pitaevskii equation (GPE). Starting from the simplest case with one-component BEC of the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…