Related papers: A Density-Based Basis-Set Incompleteness Correctio…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
The performance of many-body perturbation theory for calculating ground-state properties is investigated. We present fully numerical results for the electron gas in three and two dimensions in the framework of the GW approximation. The…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
We provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…
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.…
This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear ${\alpha}(Z{\alpha})^{n\ge 3}$ contribution to the vacuum polarization density, computing the energy shift of 1s$_{1/2}$ states…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
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 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…
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…
A recent paper compares density functional theory results for atomization energies and dipole moments using a multi-wavelet based method with traditional Gaussian basis set results, and concludes that Gaussian basis sets are problematic for…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…
The Anderson model for a single impurity coupled to two leads is studied using the $GW$ approximation in the strong electron-electron interaction regime as a function of the alignment of the impurity level relative to the chemical…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
In this paper we analyze how radiation effects influence the correlation functions, the excess energy, and in turn the electron correlation energy of the quantized electron gas at temperature $T=0$. To that aim we resort to a statistical…