Related papers: Parquet theory for molecular systems: Formalism an…

We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…

With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…

Parquet diagrams sum self-consistently Feynman graphs for the vertex function with all two-particle multiple scatterings. We show how the complete parquet equations for the Hubbard-like models can be integrated to a generating functional…

We provide the formal extension of Hedin's GW equations for single-particle Green's functions with electron-electron interaction onto the Keldysh time-loop contour. We show an application of our formalism to the plasmon model of a core…

The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…

We present an alternative formulation of quantum decoherence theory using conditional wave theory (CWT), which was originally developed in molecular physics (also known as exact factorisation methods). We formulate a CWT of a classic model…

We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation, and describes the energy dependence of the explicitly correlated…

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…

Various perturbative and non-perturbative many-body techniques are discussed in this work. Especially, we will focus on the summation of so-called Parquet diagrams with emphasis on applications to finite nuclei. Here, the subset of two-body…

Many-body perturbation theory (MBPT) based on Green's functions and Feynman diagrams provides a fundamental theoretical framework for various \emph{ab initio} computational approaches in molecular and materials science, including the random…

We present a novel scheme to the coverage problem, introducing a quantitative way to estimate the interaction between a block and its enviroment.This is achieved by setting a discrete version of Green`s theorem, specially adapted for Model…

We present a symmetry-enabled direct quantum protocol for computing many-body Green's functions, a central tool for studying strongly correlated quantum systems. Our protocol relies only on native time evolution and straightforward…

We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…

This paper is devoted to a weak Galerkin (WG) finite element method for linear poroelasticity problems where weakly defined divergence and gradient operators over discontinuous functions are introduced. We establish both the continuous and…

The "point mass singularity" inherent in Newton's law for gravitation represents a major difficulty in accurately determining the potential and forces inside continuous bodies. Here we report a simple and efficient analytical method to…

This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…

The NN scattering problem is usually analyzed in terms of partial waves and the corresponding coupled channel phase-shifts and mixing angles, but the available experiments induce correlations amongst the corresponding channels with…

This paper presents an auto-stabilized weak Galerkin (WG) finite element method for the Biot's consolidation model within the classical displacement-pressure two-field formulation. Unlike traditional WG approaches, the proposed scheme…