Related papers: Quasiparticle Calculations for Point Defects on Se…
The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its…
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…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
We consider theoretically a closed (zero-dimensional) semiconductor microcavity where confined vacuum photonic mode is coupled to electrons in valence band of the semiconductor. It is shown that vacuum-induced virtual electron transitions…
Nonequilibrium properties of short-coherence-length s-wave superconductors are analyzed in the presence of extrinsic and intrinsic inhomogeneities. In general, the lowest-energy configurations of quasiparticle excitations are topological…
We apply a recently developed quasiparticle self-consistent $GW$ method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional $GW$ and LDA+$U$ theory, in a simple and fully…
We describe a geometric (or gravitational) analogue of the Laughlin quasiholes in the fractional quantum Hall states. Analogously to the quasiholes these defects can be constructed by an insertion of an appropriate vertex operator into the…
A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we…
Designing the spatial profile of the superconducting gap -- gap engineering -- has long been recognized as an effective way of controlling quasiparticles in superconducting devices. In aluminum films, their thickness modulates the gap;…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
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…
The quasiparticle density observed in low-temperature superconducting circuits is several orders of magnitude larger than the value expected at thermal equilibrium. The tunneling of this excess of quasiparticles across Josephson junctions…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
We report the quasiparticle energy of monolayer of molybdenum and tungsten dichalcogenides, MX2 (M=Mo, W; X=S, Se, Te). Beyond calculating bandgaps, we have achieved converged absolute band energies relative to the vacuum level. Compared…
We present a surface passivation method that reduces surface-related losses by almost two orders of magnitude in a highly miniaturized GaAs open microcavity. The microcavity consists of a curved dielectric distributed Bragg reflector (DBR)…
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…
The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…
We show that in the presence of a pseudogap, the spectral function in the superconducting state of the underdoped cuprates exhibits additional Bogoliubov quasiparticle peaks at both positive and negative energy which are revealed by the…