Related papers: Challenges with relativistic GW calculations in so…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
Using the weak field approximation, we can express the theory of general relativity in a Maxwell-type structure comparable to electromagnetism. We find that every electromagnetic field is coupled to a gravitoelectric and gravitomagnetic…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
We consider a set of electrostatic problems relevant for determining the real-space structure and the ground-state energy of a two-dimensional electron liquid subject to smooth external potentials. Three fundamental geometries are…
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…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
We investigate the stability of few-electron quantum phases in vertically coupled quantum dots under a magnetic field of arbitrary strength and direction. The orbital and spin stability diagrams of realistic devices containing up to five…
It has been shown that relativistic spin-orbit effects have enormous influence on the electronic structure of the correlated electron systems 3dn. The s-o coupling produces the fine electronic structure with a large number of low- energy, <…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…
The electroweak response functions for inclusive electron scattering are calculated in the Relativistic Fermi Gas model, both in the quasi-elastic and in the $\Delta$ peak regions. The impact of relativistic kinematics at high momentum…
We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the…
Modified gravity theories have richer observational consequences for large-scale structure than conventional dark energy models, in that different observables are not described by a single growth factor even in the linear regime. We examine…
The leading relativistic and QED corrections to the ground state energy of the three-body system (epe) are calculated numerically using a Hylleraas correlated basis set. The accuracy of the nonrelativistic variational ground state wave…
We look over recent developments on our understanding about relativistic matter under external electromagnetic fields and mechanical rotation. I review various calculational approaches for concrete physics problems, putting my special…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…