Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 2210.07043

Connections between many-body perturbation and coupled-cluster theories

Raúl Quintero-Monsebaiz·Enzo Monino·Antoine Marie·Pierre-François Loos
View original source ↗Read source document ↗Export metadata ↓

Abstract

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 $GW$ approximation from many-body perturbation theory and coupled-cluster (CC) theory at the ground- and excited-state levels. In particular, we show how to recast the $GW$ and Bethe-Salpeter equations as non-linear CC-like equations. Similitudes between BSE@$GW$ and the similarity-transformed equation-of-motion CC method introduced by Nooijen are also put forward. The present work allows to easily transfer key developments and general knowledge gathered in CC theory to many-body perturbation theory. In particular, it may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ and BSE frameworks.

Explore related subjects

physics.chem-phcond-mat.mtrl-scinucl-th

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Raúl Quintero-Monsebaiz, Enzo Monino, Antoine Marie, Pierre-François Loos. 2022-12-05. Connections between many-body perturbation and coupled-cluster theories. https://doi.org/10.1063/5.0130837

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Intrinsic Matching Frustration in Fluctuating Finite Systems

We formulate intrinsic matching frustration (IMF), a fluctuation-induced, kinetics-independent reduction in the mean capacity permitted by a prescribed matching rule. For complementary one-to-one matching, the instantaneous capacity is set by the minority population, so fluctuations produce a nonzero mean deficit even when the two populations are balanced on average. At finite size, this deficit depends on the full distribution of the population difference and is determined by its variance alone only in the Gaussian limit. Compartmentalization hides matching capacity by preventing cancellation between local imbalances of opposite sign. Fusion releases this hidden capacity monotonically under coarse graining, producing a measurable recovery of product yield following local reaction to completion.

physics.chem-ph↗
arXiv2026

Phonon chirality as an additive control of CISS: a symmetry-protected law

Chirality-induced spin selectivity (CISS) is usually associated with molecular handedness. The possible contribution of chiral phonons is less established. We study a helical tight-binding model in which local phonon angular momentum modulates spin-dependent nearest-neighbor hopping. Fewest-switches surface hopping calculations give the transmitted spin polarization $\mathrm{SP}=aC+b\mathrm{PH}$. Here $C$ is the molecular chirality and $\mathrm{PH}$ is the phonon chirality. A mirror symmetry reverses $C$, $\mathrm{PH}$, and $\mathrm{SP}$ simultaneously. This symmetry excludes both a chirality-independent offset and a $C\cdot\mathrm{PH}$ term. The phonon contribution can therefore enhance, cancel, or reverse the molecular CISS signal.

physics.chem-ph↗
arXiv2026

A fast physics-based matrix model for the impedance of a PEM fuel cell: Incorporating functionally graded catalyst layer and channel impedances

We extend a recent physics-based matrix model for calculating PEM fuel cell impedance (doi:10.1149/2754-2734/ad6ce8) to cases of low air flow stoichiometry and functionally graded cathode catalyst layers (CCLs). We demonstrate that the matrix model produces accurate spectra and is almost three orders of magnitude faster than a model based on the standard boundary-value problem solver. The physics-based matrix model can compete with equivalent circuit models for fitting experimental EIS spectra, particularly those measured from cells with functionally graded CCL.

physics.chem-ph↗