Related papers: The Bethe-Salpeter Equation Formalism: From Physic…
The Bethe approximation, discovered in statistical physics, gives an efficient algorithm called belief propagation (BP) for approximating a partition function. BP empirically gives an accurate approximation for many problems, e.g.,…
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…
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…
We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G$_0$W$_0$ and the Bethe Salpeter equation (BSE), for hybrid density functional theory…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
In this thesis, the Dyson-Schwinger - Bethe-Salpeter formalism is investigated and used to study the meson spectrum at zero temperature, as well as the chiral phase transition in finite-temperature QCD. First, the application of…
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 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…
This paper resolves a common complexity issue in the Bethe approximation of statistical physics and the Belief Propagation (BP) algorithm of artificial intelligence. The Bethe approximation and the BP algorithm are heuristic methods for…
Recent developments of the covariant Bethe-Salpeter (BS) approach with the use of the separable interaction for the deuteron are reviewed. It is shown that the BS formalism allows a covariant description of various electromagnetic reactions…
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, $W$,…
Machine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide excellent accuracy for both charged and…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
The instantaneous formulations for the relativistic Bethe-Salpeter (BS) and the radiative transitions between the bound-states are achieved if the BS kernel is instantaneous. It is shown that the original Salpeter instantaneous equation set…
Here, we build on the works of Scuseria (et al.) http://dx.doi.org/10.1063/1.3043729 and Berkelbach https://doi.org/10.1063/1.5032314 to show connections between the Bethe-Salpeter equation (BSE) formalism combined with the $GW$…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
The Bethe-Salpeter formalism in the instantaneous approximation for the interaction kernel entering into the Bethe-Salpeter equation represents a reasonable framework for the description of bound states within relativistic quantum field…
We present a real-time propagation method for computing linear and nonlinear optical properties of molecules based on the Bethe-Salpeter equation. The method follows the time evolution of the one-particle density matrix under an external…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…