Related papers: Static correlation and electron localization in mo…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
We extend the static theory of disorder-induced exponential decay of the averaged Green function of a quantum charged particle in a classical one-component plasma to the dynamic regime by incorporating the temporal evolution of the ionic…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson…
Collective nuclear excitations, like giant resonances, are sensitive to nuclear deformation, as evidenced by alterations in their excitation energies and transition strength distributions. A common theoretical framework to study these…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
A nonlinear description of the interaction of charged particles penetrating a solid has become of basic importance in the interpretation of a variety of physical phenomena. Here we develop a many-body theoretical approach to the quadratic…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
The $GW$ approximation is based on the neglect of vertex corrections, which appear in the exact self-energy and the exact polarizability. Here, we investigate the importance of vertex corrections in the polarizability only. We calculate the…
The quantum transport of electrons in a wire of localized dots by hopping, interaction and dissipation is calculated and a representation by an equivalent RCL circuit is found. The exact solution for the electric-field induced currents…
By recasting the non-linear frequency-dependent $GW$ quasiparticle equation into a linear eigenvalue problem, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the…
The random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and properties of molecules and materials. Its overall…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…