Two-Qubit Separabilities as Piecewise Continuous Functions of Maximal Concurrence

The generic real (b=1) and complex (b=2) two-qubit states are 9-dimensional and 15-dimensional in nature, respectively. The total volumes of the spaces they occupy with respect to the Hilbert-Schmidt and Bures metrics are obtainable as special cases of formulas of Zyczkowski and Sommers. We claim that if one could determine certain metric-independent 3-dimensional "eigenvalue-parameterized separability functions" (EPSFs), then these formulas could be readily modified so as to yield the Hilbert-Schmidt and Bures volumes occupied by only the separable two-qubit states (and hence associated separability probabilities). Motivated by analogous earlier analyses of "diagonal-entry-parameterized separability functions", we further explore the possibility that such 3-dimensional EPSFs might, in turn, be expressible as univariate functions of some special relevant variable--which we hypothesize to be the maximal concurrence (0 < C <1) over spectral orbits. Extensive numerical results we obtain are rather closely supportive of this hypothesis. Both the real and complex estimated EPSFs exhibit clearly pronounced jumps of magnitude roughly 50% at C=1/2, as well as a number of additional matching discontinuities.Comment: 12 pages, 7 figures, new abstract, revised for J. Phys.

Advances in delimiting the Hilbert-Schmidt separability probability of real two-qubit systems

We seek to derive the probability--expressed in terms of the Hilbert-Schmidt (Euclidean or flat) metric--that a generic (nine-dimensional) real two-qubit system is separable, by implementing the well-known Peres-Horodecki test on the partial transposes (PT's) of the associated 4 x 4 density matrices). But the full implementation of the test--requiring that the determinant of the PT be nonnegative for separability to hold--appears to be, at least presently, computationally intractable. So, we have previously implemented--using the auxiliary concept of a diagonal-entry-parameterized separability function (DESF)--the weaker implied test of nonnegativity of the six 2 x 2 principal minors of the PT. This yielded an exact upper bound on the separability probability of 1024/{135 pi^2} =0.76854$. Here, we piece together (reflection-symmetric) results obtained by requiring that each of the four 3 x 3 principal minors of the PT, in turn, be nonnegative, giving an improved/reduced upper bound of 22/35 = 0.628571. Then, we conclude that a still further improved upper bound of 1129/2100 = 0.537619 can be found by similarly piecing together the (reflection-symmetric) results of enforcing the simultaneous nonnegativity of certain pairs of the four 3 x 3 principal minors. In deriving our improved upper bounds, we rely repeatedly upon the use of certain integrals over cubes that arise. Finally, we apply an independence assumption to a pair of DESF's that comes close to reproducing our numerical estimate of the true separability function.Comment: 16 pages, 9 figures, a few inadvertent misstatements made near the end are correcte

Quantum-Dot Cellular Automata using Buried Dopants

The use of buried dopants to construct quantum-dot cellular automata is investigated as an alternative to conventional electronic devices for information transport and elementary computation. This provides a limit in terms of miniaturisation for this type of system as each potential well is formed by a single dopant atom. As an example, phosphorous donors in silicon are found to have good energy level separation with incoherent switching times of the order of microseconds. However, we also illustrate the possibility of ultra-fast quantum coherent switching via adiabatic evolution. The switching speeds are numerically calculated and found to be 10's of picoseconds or less for a single cell. The effect of decoherence is also simulated in the form of a dephasing process and limits are estimated for operation with finite dephasing. The advantages and limitations of this scheme over the more conventional quantum-dot based scheme are discussed. The use of a buried donor cellular automata system is also discussed as an architecture for testing several aspects of buried donor based quantum computing schemes.Comment: Minor changes in response to referees comments. Improved section on scaling and added plot of incoherent switching time

Role of electronic localization in the phosphorescence of iridium sensitizing dyes

In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We show that electronic correlations play a crucial role in determining the excited-state energies in these systems, due to localization of electrons on Ir d orbitals. Electronic localization is captured by employing hybrid functionals within time-dependent density-functional theory (TDDFT) and with Hubbard-model corrections within the delta-SCF approach. The performance of both methods are studied comparatively and shown to be in good agreement with experiment. The Hubbard-corrected functionals provide further insight into the localization of electrons and on the charge-transfer character of excited-states. The gained insight allows us to comment on envisioned functionalization strategies to improve the performance of these systems. Complementary discussions on the delta-SCF method are also presented in order to fill some of the gaps in the literature.Comment: 15 pages, 14 figure

A priori probability that a qubit-qutrit pair is separable

We extend to arbitrarily coupled pairs of qubits (two-state quantum systems) and qutrits (three-state quantum systems) our earlier study (quant-ph/0207181), which was concerned with the simplest instance of entangled quantum systems, pairs of qubits. As in that analysis -- again on the basis of numerical (quasi-Monte Carlo) integration results, but now in a still higher-dimensional space (35-d vs. 15-d) -- we examine a conjecture that the Bures/SD (statistical distinguishability) probability that arbitrarily paired qubits and qutrits are separable (unentangled) has a simple exact value, u/(v Pi^3)= >.00124706, where u = 2^20 3^3 5 7 and v = 19 23 29 31 37 41 43 (the product of consecutive primes). This is considerably less than the conjectured value of the Bures/SD probability, 8/(11 Pi^2) = 0736881, in the qubit-qubit case. Both of these conjectures, in turn, rely upon ones to the effect that the SD volumes of separable states assume certain remarkable forms, involving "primorial" numbers. We also estimate the SD area of the boundary of separable qubit-qutrit states, and provide preliminary calculations of the Bures/SD probability of separability in the general qubit-qubit-qubit and qutrit-qutrit cases.Comment: 9 pages, 3 figures, 2 tables, LaTeX, we utilize recent exact computations of Sommers and Zyczkowski (quant-ph/0304041) of "the Bures volume of mixed quantum states" to refine our conjecture

Homogenization induced by chaotic mixing and diffusion in an oscillatory chemical reaction

A model for an imperfectly mixed batch reactor with the chlorine dioxide-iodine-malonic acid (CDIMA) reaction, with the mixing being modelled by chaotic advection, is considered. The reactor is assumed to be operating in oscillatory mode and the way in which an initial spatial perturbation becomes homogenized is examined. When the kinetics are such that the only stable homogeneous state is oscillatory then the perturbation is always entrained into these oscillations. The rate at which this occurs is relatively insensitive to the chemical effects, measured by the Damkohler number, and is comparable to the rate of homogenization of a passive contaminant. When both steady and oscillatory states are stable, spatially homogeneous states, two possibilities can occur. For the smaller Damkohler numbers, a localized perturbation at the steady state is homogenized within the background oscillations. For larger Damkohler numbers, regions of both oscillatory and steady behavior can co-exist for relatively long times before the system collapses to having the steady state everywhere. An interpretation of this behavior is provided by the one-dimensional Lagrangian filament model, which is analyzed in detail

Transition state method and Wannier functions

We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier functions basis set. We define a correction to LDA functional in such a way that its variation produces one-electron energies for Wannier functions equal to the energies obtained in "transition state" constrained LDA calculations. In the result eigenvalues of the proposed functional could be interpreted as excitation energies of the system under consideration. The method was applied to MgO, Si, NiO and BaBiO$_3$ and gave an improved agreement with experimental data of energy gap values comparing with LDA.Comment: 13 pages, 6 figures, 1 tabl

Microscopic thickness determination of thin graphite films formed on SiC from quantized oscillation in reflectivity of low-energy electrons

Low-energy electron microscopy (LEEM) was used to measure the reflectivity of low-energy electrons from graphitized SiC(0001). The reflectivity shows distinct quantized oscillations as a function of the electron energy and graphite thickness. Conduction bands in thin graphite films form discrete energy levels whose wave vectors are normal to the surface. Resonance of the incident electrons with these quantized conduction band states enhances electrons to transmit through the film into the SiC substrate, resulting in dips in the reflectivity. The dip positions are well explained using tight-binding and first-principles calculations. The graphite thickness distribution can be determined microscopically from LEEM reflectivity measurements.Comment: 7 pages, 3 figure

Electron corrected Lorentz forces in solids and molecules in magnetic field

We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of electronic origin, which depends explicitly on the velocity of all other ions. It is formulated in terms of a Berry curvature, in a form directly suitable for future first principles classical dynamics simulations based {\it e.g.,} on density functional methods. As a preliminary analytical demonstration we present the dynamics of an H$_2$ molecule in a field of intermediate strength, approximately describing the electrons through Slater's variational wavefunction.Comment: 5 pages, 2 figures; to appear in Phys. Rev.

High-Temperature Expansions of Bures and Fisher Information Priors

For certain infinite and finite-dimensional thermal systems, we obtain --- incorporating quantum-theoretic considerations into Bayesian thermostatistical investigations of Lavenda --- high-temperature expansions of priors over inverse temperature beta induced by volume elements ("quantum Jeffreys' priors) of Bures metrics. Similarly to Lavenda's results based on volume elements (Jeffreys' priors) of (classical) Fisher information metrics, we find that in the limit beta -> 0, the quantum-theoretic priors either conform to Jeffreys' rule for variables over [0,infinity], by being proportional to 1/beta, or to the Bayes-Laplace principle of insufficient reason, by being constant. Whether a system adheres to one rule or to the other appears to depend upon its number of degrees of freedom.Comment: Six pages, LaTeX. The title has been shortened (and then further modified), at the suggestion of a colleague. Other minor change