Kohn-Sham potential with discontinuity for band gap materials

We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to compare the Kohn-Sham gaps to those obtained by accurate many-body perturbation theory based optimized potential methods. In addition, the resulting quasiparticle band gap is compared to experimental gaps. In the GLLB model potential, the exchange-correlation hole is modeled using a GGA energy density and the response of the hole to density variations is evaluated by using the common-denominator approximation and homogeneous electron gas based assumptions. In our modification, we have chosen the PBEsol potential as the GGA to model the exchange hole, and add a consistent correlation potential. The method is implemented in the GPAW code, which allows efficient parallelization to study large systems. A fair agreement for Kohn-Sham and the quasiparticle band gaps with semiconductors and other band gap materials is obtained with a potential which is as fast as GGA to calculate.Comment: submitted to Physical Review

Nanowire terahertz quantum cascade lasers

International audienceQuantum cascade lasers made of nanowire axial heterostructures are proposed. The dissipative quantum dynamics of their carriers is theoretically investigated using non-equilibrium Green functions. Their transport and gain properties are calculated for varying nanowire thickness, from the classical-wire regime to the quantum-wire regime. Our calculation shows that the lateral quantum confinement provided by the nanowires allows an increase of the maximum operation temperature and a strong reduction of the current density threshold compared to conventional terahertz quantum cascade laser

Dynamics of photoexcited carriers in graphene

The nonequilibrium dynamics of carriers and phonons in graphene is investigated by solving the microscopic kinetic equations with the carrier-phonon and carrier-carrier Coulomb scatterings explicitly included. The Fermi distribution of hot carriers are found to be established within 100 fs and the temperatures of electrons in the conduction and valence bands are very close to each other, even when the excitation density and the equilibrium density are comparable, thanks to the strong inter-band Coulomb scattering. Moreover, the temporal evolutions of the differential transmission obtained from our calculations agree with the experiments by Wang et al. [Appl. Phys. Lett. 96, 081917 (2010)] and Hale et al. [Phys. Rev. B 83, 121404 (2011)] very well, with two distinct differential transmission relaxations presented. We show that the fast relaxation is due to the rapid carrier-phonon thermalization and the slow one is mainly because of the slow decay of hot phonons. In addition, it is found that the temperatures of the hot phonons in different branches are different and the temperature of hot carriers can be even lower than that of the hottest phonons. Finally, we show that the slow relaxation rate exhibits a mild valley in the excitation density dependence and is linearly dependent on the probe-photon energy.Comment: 9 pages, 4 figure

Tunable optical Aharonov-Bohm effect in a semiconductor quantum ring

By applying an electric field perpendicular to a semiconductor quantum ring we show that it is possible to modify the single particle wave function between quantum dot (QD)-like to ring-like. The constraints on the geometrical parameters of the quantum ring to realize such a transition are derived. With such a perpendicular electric field we are able to tune the Aharanov-Bohm (AB) effect for both single particles and for excitons. The tunability is in both the strength of the AB-effect as well as in its periodicity. We also investigate the strain induce potential inside the self assembled quantum ring and the effect of the strain on the AB effect

Are the Tails of Percolation Thresholds Gaussians ?

The probability distribution of percolation thresholds in finite lattices were first believed to follow a normal Gaussian behaviour. With increasing computer power and more efficient simulational techniques, this belief turned to a stretched exponential behaviour, instead. Here, based on a further improvement of Monte Carlo data, we show evidences that this question is not yet answered at all.Comment: 7 pages including 3 figure

Emission spectrum of quasi-resonant laterally coupled quantum dots

We calculate the emission spectrum of neutral and charged excitons in a pair of laterally coupled InGaAs quantum dots with nearly degenerate energy levels. As the interdot distance decreases, a number of changes take place in the emission spectrum which can be used as indications of molecular coupling. These signatures ensue from the stronger tunnel-coupling of trions as compared to that of neutral excitons.Comment: 7 pages, 7 figure

The Tails of the Crossing Probability

The scaling of the tails of the probability of a system to percolate only in the horizontal direction $\pi_{hs}$ was investigated numerically for correlated site-bond percolation model for $q=1,2,3,4$.We have to demonstrate that the tails of the crossing probability far from the critical point have shape $\pi_{hs}(p) \simeq D \exp(c L[p-p_{c}]^{\nu})$ where $\nu$ is the correlation length index, $p=1-\exp(-\beta)$ is the probability of a bond to be closed. At criticality we observe crossover to another scaling $\pi_{hs}(p) \simeq A \exp (-b {L [p-p_{c}]^{\nu}}^{z})$. Here $z$ is a scaling index describing the central part of the crossing probability.Comment: 20 pages, 7 figures, v3:one fitting procedure is changed, grammatical change

A Compact Linear Programming Relaxation for Binary Sub-modular MRF

We propose a novel compact linear programming (LP) relaxation for binary sub-modular MRF in the context of object segmentation. Our model is obtained by linearizing an $l_1^+$-norm derived from the quadratic programming (QP) form of the MRF energy. The resultant LP model contains significantly fewer variables and constraints compared to the conventional LP relaxation of the MRF energy. In addition, unlike QP which can produce ambiguous labels, our model can be viewed as a quasi-total-variation minimization problem, and it can therefore preserve the discontinuities in the labels. We further establish a relaxation bound between our LP model and the conventional LP model. In the experiments, we demonstrate our method for the task of interactive object segmentation. Our LP model outperforms QP when converting the continuous labels to binary labels using different threshold values on the entire Oxford interactive segmentation dataset. The computational complexity of our LP is of the same order as that of the QP, and it is significantly lower than the conventional LP relaxation

Simple eigenvalue-self-consistent Δ ¯ G W 0 .

We show that a rigid scissors-like GW self-consistency approach, labeled here Δ ¯ G W 0 , can be trivially implemented at zero additional cost for large scale one-shot G 0 W 0 calculations. The method significantly improves one-shot G 0 W 0 and for large systems is very accurate. Δ ¯ G W 0 is similar in spirit to evGW 0 where the self-consistency is only applied on the eigenvalues entering Green's function, while both W and the eigenvectors of Green's function are held fixed. Δ ¯ G W 0 further assumes that the shift of the eigenvalues is rigid scissors-like so that all occupied states are shifted by the same amount and analogously for all the unoccupied states. We show that this results in a trivial modification of the time-dependent G 0 W 0 self-energy, enabling an a posteriori self-consistency cycle. The method is applicable for our recent stochastic-GW approach, thereby enabling self-consistent calculations for giant systems with thousands of electrons. The accuracy of Δ ¯ G W 0 increases with the system size. For molecules, it is up to 0.4-0.5 eV away from coupled-cluster single double triple (CCSD(T)), but for tetracene and hexacene, it matches the ionization energies from both CCSD(T) and evGW 0 to better than 0.05 eV. For solids, as exemplified here by periodic supercells of semiconductors and insulators with 6192 valence electrons, the method matches evGW 0 quite well and both methods are in good agreement with the experiment