相关论文: Transferability of self-energy correction in tight…
We introduce a versatile and scalable framework for constructing effective models of superconducting (SC) nanostructures described by the generalized SC Anderson impurity model with multiple quantum dots and leads. Our Chain Expansion (ChE)…
In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
We present a transfer function-based method to estimate angular power spectra from filtered maps for cosmic microwave background (CMB) surveys. This is especially relevant for experiments targeting the faint primordial gravitational wave…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
Vacuum polarisation (VP) and electron self energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We develop an interpolating self-energy approach to the correlated Kondo-lattice model. The correlation of the band electrons is taken into account by a Hubbard interaction. The method is based on a self-energy ansatz, the structure of…
Complex band structures (CBSs) are useful to characterize the static and dynamical electronic properties of materials. Despite the intensive developments, the first-principles calculation of CBS for over several hundred atoms is still…
Controlling quantum spins using electric rather than magnetic fields promises significant architectural advantages for developing quantum technologies. In this context, spins in molecular nanomagnets offer tunability of spin-electric…
We review the status of the understanding of single-electron transport (SET) devices with respect to their applicability in metrology. Their envisioned role as the basis of a high-precision electrical standard is outlined and is discussed…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
We study quantum corrections to conductivity in a 2D system with a smooth random potential and strong spin-orbit splitting of the spectrum. We show that the interference correction is positive and down to the very low temperature can exceed…
The vertex function ($\Gamma$) within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations. Herein, we present an efficient approach that…
We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
We consider the spin-exchange (SE) cross section in electron scattering from $^3$He\,{\scriptsize II}, which drives the hyperfine-changing \hbox{3.46 cm} (8.665 GHz) line transition. Both the analytical quantum defect method --- applicable…
Metal-oxide-semiconductor (MOS) technology is a promising platform for developing quantum computers based on spin qubits. Scaling this approach will benefit from compact and sensitive sensors that minimize constraints on qubit connectivity…