Related papers: All-electron Quasiparticle Self-consistent GW for …
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
We investigate the properties of electronic states and optical transitions in hexagonal GaAs quantum dots within AlGaAs nanowires. Such dots are particularly interesting due to their high degree of symmetry. A streamlined postsymmetrization…
A new method for finding electronic structure and wavefunctions of electrons in quasiperiodic potential is introduced. To obtain results it uses slightly modified Schrodinger equation in spaces of dimensionality higher than physical space.…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
We have investigated the group 14 nitrides (M$_3$N$_4$) in the spinel phase ($\gamma$-M$_3$N$_4$ with M= C, Si, Ge and Sn) and $\beta$ phase ($\beta$-M$_3$N$_4$ with M= Si, Ge and Sn) using density functional theory with the local density…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
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…
Common G$_0$W$_0$ implementations rely on numerical or analytical frequency integration to determine the G$_0$W$_0$ self-energy, which results in a variety of practical complications. Recently, we demonstrated an exact connection between…
Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
This monograph addresses an important problem in mathematical fluid dynamics: constructing stable, long-term solutions to certain quasilinear evolution equations. We implement an elaborate scheme for building global quasiperiodic solutions…
Neutral atom (NA) quantum systems are emerging as a leading platform for quantum computation, offering superior or competitive qubit count and gate fidelity compared to superconducting circuits and ion traps. However, the unique features of…