相关论文: Frontier Orbitals and Quasiparticle Energy Levels …
We present a fully ab initio approach based on many-body perturbation theory in the GW approximation, to compute the quasiparticle levels of large interface systems without significant covalent interactions between the different components…
We discuss the potential advantages of calculating the effective mass of quasiparticles in the interacting electron liquid from the low-temperature free energy vis-a-vis the conventional approach, in which the effective mass is obtained…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
Local field correction effects on intra-layer inelastic scattering rate of interacting electrons are theoretically investigated in a coupled-quantum-wells structure, at finite temperature. At first, temperature dependent dynamic dielectric…
At nonzero temperatures, superconductors contain excitations known as Bogoliubov quasiparticles. The mesoscopic dynamics of quasiparticles inform the design of quantum information processors, among other devices. Knowledge of these dynamics…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
We report experiments on temperature and Hall voltage bias dependence of the superperiodic conductance oscillations in the novel Laughlin quasiparticle interferometer, where quasiparticles of the 1/3 fractional quantum Hall fluid execute a…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The low temperature properties of a wide range of many-fermion systems are well understood within the framework of Landau's theory of Fermi liquids. The low-energy physics of these systems is governed by interacting fermionic quasiparticles…
We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the…
Even though composite fermions in the fractional quantum Hall liquid are well established, it is not yet known up to what energies they remain intact. We probe the high-energy spectrum of the 1/3 liquid directly by resonant inelastic light…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
We argue based on theoretical considerations and analysis of experimental data that quasiparticle excitations near the nodes determine the low temperature properties in the superconducting state of cuprates. Quantum effects of phase…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Numerical results for the energy spectra of $N$ electrons on a spherical surface are used as input data to determine the quasiparticle energies and the pairwise ``Fermi liquid'' interactions of composite Fermion (CF) excitations in…
We consider theoretically the electron--electron interaction induced exchange-correlation effects in the lowest subband of a quasi-one-dimensional GaAs quantum wire structures. We calculate, within the leading order dynamical screening…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
Atomic hydrogen energy levels calculated to high precision are required to assist experimental researchers working on spectroscopy in the pursuit of testing quantum electrodynamics (QED) and probing for physics beyond the Standard Model.…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
Exotic electronic states are realized in novel quantum materials. This field is revolutionized by the topological classification of materials. Such compounds necessarily host unique states on their boundaries. Scanning tunneling microscopy…