Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules

We construct and study several semilocal density functional approximations for the positive Kohn-Sham kinetic energy density. These functionals fit the kinetic energy density of the Airy gas and they can be accurate for integrated kinetic energies of atoms, molecules, jellium clusters and jellium surfaces. We find that these functionals are the most accurate ones for atomization kinetic energies of molecules and for fragmentation of jellium clusters. We also report that local and semilocal kinetic energy functionals can show "binding" when the density of a spin unrestricted Kohn-Sham calculation is used.Comment: 7 pages, 7 figure

Towards an Explanation of the Mesoscopic Double-Slit Experiment: a new model for charging of a Quantum Dot

For a quantum dot (QD) in the intermediate regime between integrable and fully chaotic, the widths of single-particle levels naturally differ by orders of magnitude. In particular, the width of one strongly coupled level may be larger than the spacing between other, very narrow, levels. In this case many consecutive Coulomb blockade peaks are due to occupation of the same broad level. Between the peaks the electron jumps from this level to one of the narrow levels and the transmission through the dot at the next resonance essentially repeats that at the previous one. This offers a natural explanation to the recently observed behavior of the transmission phase in an interferometer with a QD.Comment: 4 pages, 2 figures, Journal versio

Aharonov-Bohm Interferometry with Interacting Quantum Dots: Spin Configurations, Asymmetric Interference Patterns, Bias-Voltage-Induced Aharonov-Bohm Oscillations, and Symmetries of Transport Coefficients

We study electron transport through multiply-connected mesoscopic geometries containing interacting quantum dots. Our formulation covers both equilibrium and non-equilibrium physics. We discuss the relation of coherent transport channels through the quantum dot to flux-sensitive Aharonov-Bohm oscillations in the total conductance of the device. Contributions to transport in first and second order in the intrinsic line width of the dot levels are addressed in detail. We predict an interaction-induced asymmetry in the amplitude of the interference signal around resonance peaks as a consequence of incoherence associated with spin-flip processes. This asymmetry can be used to probe the total spin of the quantum dot. Such a probe requires less stringent experimental conditions than the Kondo effect, which provides the same information. We show that first-order contributions can be partially or even fully coherent. This contrasts with the sequential-tunneling picture, which describes first-order transport as a sequence of incoherent tunneling processes. We predict bias-voltage induced Aharonov-Bohm oscillations of physical quantities which are independent of flux in the linear-response regime. Going beyond the Onsager relations we analyze the relations between the space symmetry group of the setup and the flux-dependent non-linear conductance.Comment: 22 pages, 11 figure

Spin Effects and Transport in Quantum Dots with overlapping Resonances

The role of spin is investigated in the transport through a quantum dot with two overlapping resonances (one having a width larger than the level separation and the other very narrow, cf. Silvestrov and Imry, Phys. Rev. Lett. {\bf 85}, 2565 (2000)). For a series of consecutive charging resonances, one electron from the leads populates one and the same broad level in the dot. Moreover, there is the tendency to occupy the same level also by the second electron within the same resonance. This second electron is taken from the narrow levels in the dot. The narrow levels are populated (and broad level is depopulated) via sharp rearrangements of the electronic configuration in the Coulomb blockade valleys. Possible experimental manifestations of this scenario are considered. Among these there are sharp features in the valleys and in the Mixed Valence regime and an unusual Kondo effect.Comment: 7 pages, 3 figures, just a published versio

Quantum characterization of superconducting photon counters

We address the quantum characterization of photon counters based on transition-edge sensors (TESs) and present the first experimental tomography of the positive operator-valued measure (POVM) of a TES. We provide the reliable tomographic reconstruction of the POVM elements up to 11 detected photons and M=100 incoming photons, demonstrating that it is a linear detector.Comment: 3 figures, NJP (to appear

Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy

We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to recover the fourth-order gradient expansion $\tau^{GE4}$ in the appropiate slowly-varying limit and the von Weizs\"{a}cker expression $\tau^{W}=|\nabla n|^2/(8n)$ in the rapidly-varying limit. It is constrained to satisfy the rigorous lower bound $\tau^{W}(\mathbf{r})\leq\tau(\mathbf{r})$. Our meta-GGA is typically a strong improvement over the gradient expansion of $\tau$ for atoms, spherical jellium clusters, jellium surfaces, the Airy gas, Hooke's atom, one-electron Gaussian density, quasi-two dimensional electron gas, and nonuniformly-scaled hydrogen atom. We also construct a Laplacian-level meta-GGA for exchange and correlation by employing our approximate $\tau$ in the Tao, Perdew, Staroverov and Scuseria (TPSS) meta-GGA density functional. The Laplacian-level TPSS gives almost the same exchange-correlation enhancement factors and energies as the full TPSS, suggesting that $\tau$ and $\nabla^2 n$ carry about the same information beyond that carried by $n$ and $\nabla n$. Our kinetic energy density integrates to an orbital-free kinetic energy functional that is about as accurate as the fourth-order gradient expansion for many real densities (with noticeable improvement in molecular atomization energies), but considerably more accurate for rapidly-varying ones.Comment: 9 pages, 16 figure

Correlations in the cotunneling regime of a quantum dot

Off-resonance conductance through weakly coupled quantum dots ("valley conductance") is governed by cotunneling processes in which a large number of dot states participate. Virtually the same states participate in the transport at consecutive valleys, which leads to significant valley-valley conductance correlations. These correlations are calculated within the constant interaction model. Comparison with experiment shows that these correlations are less robust in reality. Among the possible reasons for this is the breakdown of the constant interaction model, accompanied by "scrambling" of the dot as the particle number is varied.Comment: 10 pages, 4 eps-figures; reference adde

Transmission phase lapses in quantum dots: the role of dot-lead coupling asymmetry

Lapses of transmission phase in transport through quantum dots are ubiquitous already in the absence of interaction, in which case their precise location is determined by the signs and magnitudes of the tunnelling matrix elements. However, actual measurements for a quantum dot embedded in an Aharonov-Bohm interferometer show systematic sequences of phase lapses separated by Coulomb peaks -- an issue that attracted much attention and generated controversy. Using a two-level quantum dot as an example we show that this phenomenon can be accounted for by the combined effect of asymmetric dot-lead couplings (left lead/right lead asymmetry as well as different level broadening for different levels) and interaction-induced "population switching" of the levels, rendering this behaviour generic. We construct and analyse a mean field scheme for an interacting quantum dot, and investigate the properties of the mean field solution, paying special attention to the character of its dependence (continuous vs. discontinuous) on the chemical potential or gate voltage.Comment: 34 LaTeX pages in IOP format, 9 figures; misprints correcte

The low-energy theory for the Bose-Hubbard model and the normal ground state of bosons

A bosonic realization of the SU(2) Lie algebra and of its vector representation is constructed, and an effective low-energy description of the Bose-Hubbard model in the form of anisotropic theory of quantum rotors is proposed and discussed. A possibility of a normal zero-temperature bosonic phase with neither crystalline nor superfluid order around the tip of the checkerboard-solid lobe at half-integer fillings is examined.Comment: 8 pages, LaTex, one postscript figur