Related papers: A many-electron tight binding method for the analy…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
Quantum dots are an important model system for thermoelectric phenomena, and may be used to enhance the thermal-to-electric energy conversion efficiency in functional materials. It is therefore important to obtain a detailed understanding…
We use a configuration-interaction approach and Fermi golden rule to investigate electron-phonon interaction in realistic multi-electron quantum dots. Lifetimes are computed in the low-density, highly correlated regime. We report numerical…
We present a theoretical model describing the photo-electrical response of a system composed of quantum dots embedded in a dielectric matrix. The model is based on the non-coherent rate equations and the Transfer Hamiltonian formalism. The…
We describe in detail a full configuration interaction (CI) method designed to analyze systems of quantum dots. This method is capable of exploring large regions of parameter space, like more approximate approaches such as Heitler London…
We develop here a theory of the electronic properties of a finite number of valence holes in gated WSe$_2$ quantum dots, considering the influence of spin, valley, electronic orbitals, and many-body interactions. The single-particle wave…
The characterization of many-body correlations provides a powerful tool for analyzing correlated quantum materials. However, experimental extraction of quantum entanglement in correlated electronic systems remains an open problem in…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
In this article, the interaction of an arbitrary number of quantum dots, behaving as artificial molecules, with different energy levels and multi-mode electromagnetic field is studied. We make the assumption that each quantum dot can be…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
The modulation and engineering of the free-electron wave function bring new ingredients to the electron-matter interaction. We study the dynamics of a free-electron passing by a two-level system fully quantum mechanically and emphasize the…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
In this paper we investigate from first principles the effect of the electron-phonon interaction in two paradigmatic nanostructures: trans-polyacetylene and polyethylene. We found that the strong electron-phonon interaction leads to the…
The interaction between two $\Xi$-type three-level atoms and a single-mode cavity field in the intensity dependent coupling regime has been studied. Exact analytical solution of the wave function for the considered atoms-field system has…
The electronic properties of semiconductor, vertical, double quantum dot systems with few electrons are investigated by means of analytic, configuration-interaction, and mean-field methods. The combined effect of a high magnetic field,…