Related papers: Decomposition and embedding in the stochastic $GW$…
The Coulomb Green's function (GF) for non-relativistic charged particle in field of attractive Coulomb force is extended to describe the interaction of two non-relativistic electrons through repulsive Coulomb forces. Closed-form expressions…
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This scaling can be achieved when the number of…
The Variational Quantum Eigensolver (VQE), as a hybrid quantum-classical algorithm, is an important tool for effective quantum computing in the current noisy intermediate-scale quantum (NISQ) era. However, the traditional hardware-efficient…
In ab initio calculations of superconducting properties, the Coulomb repulsion is accounted for at the GW level and is usually computed in RPA, which amounts to neglecting vertex corrections both at the polarizability level and in the…
We report extensive calculations of the imaginary part of the electron self-energy in the vicinity of the (100) and (111) surfaces of Cu. The quasiparticle self-energy is computed by going beyond a free-electron description of the metal…
Electronic quantum entanglement between the central chain and the two electrodes in an infinite one-dimensional two-probe device system is studied. The entanglement entropy is calculated employing the nonequilibrium Green's function method…
The effect of electron-electron scattering on the equilibrium properties of few-electron quantum dots is investigated by means of nonequilibrium Green's functions theory. The ground and equilibrium state is self-consistently computed from…
Investigation of electronic waves with high coherence in photodetachment of a negative ion gives a physical basis to develop the holographic electronic microscopy with high resolution. The interference pattern is considered in the framework…
In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with…
We study the Kondo effect of a quantum dot placed in a complex mesoscopic structure. Assuming that electronic interactions are taking place solely on the dot, and focusing on the infinite Hubbard interaction limit, we use a decoupling…
We present a data-driven approach to mathematically model physical systems whose governing partial differential equations are unknown, by learning their associated Green's function. The subject systems are observed by collecting…
We describe some exact high-energy properties of a single Anderson impurity connected to two noninteracting leads in a nonequilibrium steady state. In the limit of high bias voltages, and also in the high-temperature limit at thermal…
An approximation-free, numerically efficient algorithm is presented for the Hamiltonian eigen-states of the Stark-Hydrogen problem describing a quantum particle exposed to the central Coulomb force and a homogeneous external field. As an…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
An accurate simulation of Green's function and self-energy function of non-interacting electrons in disordered graphenes are performed. Fundamental physical quantities such as the elastic relaxation time {\tau}e, the phase velocity vp, and…
The Hubbard model, a cornerstone in the field of condensed matter physics, serves as a fundamental framework for investigating the behavior of strongly correlated electron systems. This paper presents a novel perspective on the model,…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…