Related papers: Quasiparticle band structure based on a generalize…
The newly developed multi-quasiparticle triaxial projected shell-model approach is employed to study the high-spin band structures in neutron-deficient even-even Ce- and Nd-isotopes. It is observed that gamma-bands are built on each…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
We present a detailed comparative study of two important theoretical approaches: atomistic sp$^3$d$^5$s$^*$ tight-binding and continuum eight-band $k \cdot p$ methods, for modeling the spin and optical properties of quantum dots (QDs). Our…
Motivated by the recently synthesized two-dimensional semiconducting MoSi$_2$N$_4$, we systematically investigate the quasiparticle band alignment and exciton in monolayer MA$_2$Z$_4$ (M = Mo, W, Ti; A= Si, Ge; Z = N, P, As) using ab initio…
We present experimental magnetotunneling results and atomistic pseudopotential calculations of quasiparticle electron and hole wave functions of self-assembled InAs/GaAs quantum dots. The combination of a predictive theory along with the…
We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS) operator, which depends on the one-body density matrix, is…
In this paper we construct orthogonal $G-$spectra up to a weak equivalence for the quasi-theory $QE_{n, G}^*(-)$ corresponding to certain cohomology theories $E$. The construction of the orthogonal $G-$spectrum for quasi-elliptic cohomology…
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
We construct the Kohn--Sham density response function $\chi_{0}$ in a previously described basis of the space of orbital products. The calculational complexity of our construction is $O(N^{2}N_{\omega})$ for a molecule of $N$ atoms and in a…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…
A stochastic cumulant GW method is presented, allowing us to map the evolution of photoemission spectra, quasiparticle energies, lifetimes and emergence of collective excitations from molecules to bulk-like systems with up to thousands of…
The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…
A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…
This article is concerned with the mathematical analysis of the Kohn-Sham and extended Kohn-Sham models, in the local density approximation (LDA) and generalized gradient approximation (GGA) frameworks. After recalling the mathematical…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
Quasiparticle interference (QPI) imaging is well established to study the low-energy electronic structure in strongly correlated electron materials with unrivalled energy resolution. Yet, being a surface-sensitive technique, the…
A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange…