Related papers: The Bethe-Salpeter Equation Formalism: From Physic…
Electric power systems require accurate, scalable, distributed, and near real-time state estimation (SE) to support reliable monitoring and control under increasingly complex operating conditions. Limited monitoring capabilities can lead to…
The Bethe-Salpeter equation provides the most widely used technique to extract bound states and resonances in a relativistic Quantum Field Theory. Nevertheless a thorough discussion how to identify its solutions with physical states is…
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,…
A systematic Bayesian framework is developed for physics constrained parameter inference ofstochastic differential equations (SDE) from partial observations. The physical constraints arederived for stochastic climate models but are…
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of fourteen compounds has been selected, including 3$d$ (SrTiO$_3$,…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
A Dyson Bethe-Salpeter equation (Dyson-BSE) for fermion pairs is presented whose kernel has a static and a one frequency dependent contribution, analogous to the self energy of the single particle Dyson equation with the (static) mean field…
We present Causal Posterior Estimation (CPE), a novel method for Bayesian inference in simulator models, i.e., models where the evaluation of the likelihood function is intractable or too computationally expensive, but where one can…
The contribution to the binding energy of a two-body system due to the crossed two-boson exchange contribution is calculated, using the Bethe-Salpeter equation. This is done for distinguishable, scalar particles interacting via the exchange…
In this paper, we introduce a new interpolation scheme to approximate the density of states (DOS) for a class of rank-structured matrices with application to the Tamm-Dancoff approximation (TDA) of the Bethe-Salpeter equation (BSE). The…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
Transient X-ray and extreme ultraviolet (XUV) spectroscopies have become invaluable tools for studying photoexcited dynamics due to their sensitivity to carrier occupations and local chemical or structural changes. One of the most studied…
Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principles. Using the two distinct approaches, we study the O…
The transition form factor for electrodisintegration of a two-body bound system is calculated in the Bethe-Salpeter framework. For the initial (bound) and the final (scattering) states, we use our solutions of the Bethe-Salpeter equation in…
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…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of methodological improvements and recent advances in computer…
A three-dimensional reduction of the two-particle Bethe-Salpeter equation is proposed. The proposed reduction is in the framework of light-front dynamics. It yields auxiliary quantities for the transition matrix and the bound state. The…
Binding energies calculated from using the Bethe-Salpeter equation in the simplest ladder approximation significantly differ from those obtained in the non-relativistic standard instantaneous approximation. While they should a priori be…