Related papers: Quasiparticle GW calculations for solids, molecule…
We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing…
We have developed a multi-GPU version of the quasiparticle self-consistent $GW$ (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach. While the QSGW calculation algorithm is inherently…
We investigate the extended quasi-particle states in the mixed state of d-wave superconductors on the basis of the Bogoliubov-de Gennes equation. We prove that the quasi-particle eigen-states can be classified in terms of new topological…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
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…
Dodecagonal bilayer graphene quasicrystal has 12-fold rotational order but lacks translational symmetry which prevents the application of band theory. In this paper, we study the electronic and optical properties of graphene quasicrystal…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
We compute an approximate set of longitudinal quasiparticle modes for a hydrogen condensate as produced in the MIT experiments. An expansion in quasiparticles using a simple one-dimensional Bogoliubov picture shows however that at the high…
A quasiparticle model of the quark-gluon plasma is compared with lattice QCD data for purely imaginary chemical potential. Net quark number density, susceptibility as well as the deconfinement border line in the phase diagram of strongly…
The electronic band gap of a two-dimensional semiconductor within a device architecture is sensitive to variations in screening properties of adjacent materials in the device and to gate-controlled doping. Here, we employ micro-focused…
This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…
Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…
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…
The sequence of ground state energy density at finite size, e_{L}, provides much more information than usually believed. Having at disposal e_{L} for short lattice sizes, we show how to re-construct an approximate quasi-particle dispersion…
Quasi-particle self-consistent $GW$ calculations are presented for the band structures of LiGaO2 and NaGaO2 in the orthorhombic $Pna2_1$ tetrahedrally coordinated crystal structures. Symmetry labeling of the bands near the gap is carried…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
Quasiparticle bound states are found theoretically on transparent interfaces of d-wave superconductors (dSC) with charge density wave solids (CDW), as well as s-wave superconductors (sSC) with d-density waves (DDW). These bound states…