相关论文: Third-order algebraic diagrammatic construction th…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…

A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…

A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed IP/EA-UCC3 and IP/EA-qUCCSD, are…

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…

In a recent paper [Phys. Rev. B 90, 115134 (2014)] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density response function. We…

The Adiabatic Connection Integrand Interpolation (ACII) method represents a general path for calculating correlation energies in electronic systems within the Den sity Functional Theory. ACII functionals include both exact-exchange and the…

Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…

Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…

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…

In this paper we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be…

Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…

Using density functional theory calculations, we have investigated the structural, energetic, and electronic properties of ternary graphite intercalation compounds (GICs) containing alkali atoms (AM) and normal alkylamine molecules (nC$x$),…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…

The disorder averaged single-particle Green's function of electrons subject to a time-dependent random potential with long-range spatial correlations is calculated by means of bosonization in arbitrary dimensions. For static disorder our…

Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…

The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…