Related papers: How to derive and compute 1,648 diagrams
There is significant interest in exploring novel phenomena in quantum light-matter interfaces, which are driven by the combination of structured dissipation and long-range interactions that are typical in such systems. To this end, it is…
A procedure is suggested for calculating electro-excitation multipoles to order $1/M^{2}_{N}$ with only the operators required in the calculations to order $1/M_{N}$. It is also shown that calculations to order $1/M^{2}_{N}$ cannot account…
A new method is developed to calculate multiloop Feynman diagrams in non-relativistic field theories. A consistent scheme for regularizing and renormalizing loop integrals is established and shown to reproduce the results of dimensional…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
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…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
We present three schemes to go beyond the electric-dipole approximation in X-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light-matter interaction…
We present a model-independent approach to electric quadrupole transitions of deformed nuclei. Based on an effective theory for axially symmetric systems, the leading interactions with electromagnetic fields enter as minimal couplings to…
We present a completely numerical method of calculating one-loop amplitudes. Our approach is built upon two different existing methods: the contour deformation and the extrapolation methods. Taking the best features of each of them, we…
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical calculations that can…
The perturbation theory with respect to the potential energy of three particles is considered. The first-order correction to the continuum wave function of three free particles is derived. It is shown that the use of the collective…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
We present a detailed study of the Flambaum-Ginges radiative potential method which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms, ions, and molecules over the range…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
Energies, transition rates, and electron electric dipole moment (EDM) enhancement factors are calculated for low-lying states of Ce IV and Pr V using relativistic many-body perturbation theory. This study is related to recent investigations…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we…
High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…