Related papers: Coupled cluster Green's function-Past, Present, an…
A modified Green operator is proposed as an improvement of Fourier-based numerical schemes commonly used for computing the electrical or thermal response of heterogeneous media. Contrary to other methods, the number of iterations necessary…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interface ab initio codes with localized atomic orbitals and the CC…
We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
Deep learning methods are powerful tools but often suffer from expensive computation and limited flexibility. An alternative is to combine light-weight models with deep representations. As successful cases exist in several visual problems,…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
Cluster Perturbation Theory (CPT) is a computationally economic method commonly used to estimate the momentum and energy resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that…
We show that cluster algorithms for quantum models have a meaning independent of the basis chosen to construct them. Using this idea, we propose a new method for measuring with little effort a whole class of Green's functions, once a…
Using the cumulant Green's functions method (CGFM), we study the single impurity Anderson model (SIAM). The CGFM starting point is a diagonalization of the SIAM Hamiltonian expressed in a semi-chain form, containing N sites, viz., a…
We generalize the methods used in the theory of correlation dynamics and establish a set of equations of motion for many-body correlation green's functions in the non-relativistic case. These non-linear and coupled equations of motion…
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,…
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…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
The dynamical systems found in Nature are rarely isolated. Instead they interact and influence each other. The coupling functions that connect them contain detailed information about the functional mechanisms underlying the interactions and…
The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…