Related papers: An O(N^3) implementation of Hedin's GW approximati…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy $\Sigma$ of any interacting system, provided one can evaluate the interaction vertex $\Gamma$ exactly. This is however…
The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ionization potentials (IP), and densities of states…
We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…
We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson…
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
The electromagnetic Green's function is a crucial ingredient for the theoretical study of modern photonic quantum devices, but is often difficult or even impossible to calculate directly. We present a numerically efficient framework for…
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…
We propose a microscopic approach describing the interaction of an ideal gas of hydrogenlike atoms with a weak electromagnetic field. This approach is based on the Green-function formalism and an approximate formulation of the method of…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…