Optical matrix elements in tight-binding models with overlap

We investigate the effect of orbital overlap on optical matrix elements in empirical tight-binding models. Empirical tight-binding models assume an orthogonal basis of (atomiclike) states and a diagonal coordinate operator which neglects the intra-atomic part. It is shown that, starting with an atomic basis which is not orthogonal, the orthogonalization process induces intra-atomic matrix elements of the coordinate operator and extends the range of the effective Hamiltonian. We analyze simple tight-binding models and show that non-orthogonality plays an important role in optical matrix elements. In addition, the procedure gives formal justification to the nearest-neighbor spin-orbit interaction introduced by Boykin [Phys. Rev \textbf{B} 57, 1620 (1998)] in order to describe the Dresselahaus term which is neglected in empirical tight-binding models.Comment: 16 pages 6 figures, to appear in Phys. Rev.

Electronic and optical properties of beryllium chalcogenides/silicon heterostructures

We have calculated electronic and optical properties of Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures by a semiempirical $sp^{3}s^{*}$ tight-binding method. Tight-binding parameters and band bowing of BeSe$_{0.41}$Te$_{0.59}$ are considered through a recent model for highly mismatched semiconductor alloys. The band bowing and the measurements of conduction band offset lead to a type II heterostucture for Si/BeSe$_{0.41}$Te$_{0.59}$ with conduction band minimum in the Si layer and valence band maximum in the BeSe$_{0.41}$Te$_{0.59}$ layer. The electronic structure and optical properties of various (Si$_{2})_{n }$/(BeSe$_{0.41}$Te$_{0.59})_{m}$ [001] superlattices have been considered. Two bands of interface states were found within the bandgap of bulk Si. Our calculations indicate that the optical edges are below the fundamental bandgap of bulk Si and the transitions are optically allowed.Comment: 16 pager, 7 figure

Conduction band tight-binding description for silicon applied to phosphorous donors

A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is assessed by performing systematic comparisons between the descriptions of donor impurities in Si using this parametrization and previously reported ones. The spectral decomposition of the donor wavefunction demonstrates the importance of incorporating full band effects for a reliable representation, and that an incomplete real space description results from a truncated reciprocal space expansion as proposed within the effective mass theory.Comment: 4 pages, 3 figure

Information-Disturbance Theorem for Mutually Unbiased Observables

We derive a novel version of information-disturbance theorems for mutually unbiased observables. We show that the information gain by Eve inevitably makes the outcomes by Bob in the conjugate basis not only erroneous but random

Improved magic states distillation for quantum universality

Given stabilizer operations and the ability to repeatedly prepare a single-qubit mixed state rho, can we do universal quantum computation? As motivation for this question, "magic state" distillation procedures can reduce the general fault-tolerance problem to that of performing fault-tolerant stabilizer circuits. We improve the procedures of Bravyi and Kitaev in the Hadamard "magic" direction of the Bloch sphere to achieve a sharp threshold between those rho allowing universal quantum computation, and those for which any calculation can be efficiently classically simulated. As a corollary, the ability to repeatedly prepare any pure state which is not a stabilizer state (e.g., any single-qubit pure state which is not a Pauli eigenstate), together with stabilizer operations, gives quantum universality. It remains open whether there is also a tight separation in the so-called T direction.Comment: 6 pages, 5 figure

Tight-binding study of interface states in semiconductor heterojunctions

Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model within the envelope function approximation. In a two-dimensional description, the tight-binding Hamiltonian is constructed such that the Dirac-like bulk spectrum of the two-band model is recovered in the continuum limit. Localized states in heterojunctions are shown to occur under conditions equivalent to those of the two-band model. In particular, shallow interface states are identified in non-inverted junctions with intersecting bulk dispersion curves. As a specific example, the GaSb-AlSb heterojunction is considered. The matching conditions of the envelope function approximation are analyzed within the tight-binding description.Comment: RevTeX, 11 pages, 3 figures, to appear in Phys. Rev.

MUBs inequivalence and affine planes

There are fairly large families of unitarily inequivalent complete sets of N+1 mutually unbiased bases (MUBs) in C^N for various prime powers N. The number of such sets is not bounded above by any polynomial as a function of N. While it is standard that there is a superficial similarity between complete sets of MUBs and finite affine planes, there is an intimate relationship between these large families and affine planes. This note briefly summarizes "old" results that do not appear to be well-known concerning known families of complete sets of MUBs and their associated planes.Comment: This is the version of this paper appearing in J. Mathematical Physics 53, 032204 (2012) except for format changes due to the journal's style policie

Investigation of the effect of structure modification of furamidine on the DNA minor groove binding and antiprotozoal activity

New analogs of the antiprotozoal agent Furamidine were prepared utilizing Stille coupling reactions and amidation of the bisnitrile intermediate using lithium bis-trimethylsilylamide. Both the phenyl groups and the furan moiety of furamidine were replaced by heterocycles including thiophene, selenophene, indole or benzimidazole. Based upon the DeltaTm and the CD results, the new compounds showed strong binding to the DNA minor groove. The new analogues are also more active both in vitro and in vivo than furamidine. Compounds 7a, 7b, and 7f showed the highest activity in vivo by curing 75% of animals, and this merits further evaluation

Novel amidines and analogues as promising agents against intracellular parasites: a systematic review

Parasitic protozoa comprise diverse aetiological agents responsible for important diseases in humans and animals including sleeping sickness, Chagas disease, leishmaniasis, malaria, toxoplasmosis and others. They are major causes of mortality and morbidity in tropical and subtropical countries, and are also responsible for important economic losses. However, up to now, for most of these parasitic diseases, effective vaccines are lacking and the approved chemotherapeutic compounds present high toxicity, increasing resistance, limited efficacy and require long periods of treatment. Many of these parasitic illnesses predominantly affect low-income populations of developing countries for which new pharmaceutical alternatives are urgently needed. Thus, very low research funding is available. Amidine-containing compounds such as pentamidine are DNA minor groove binders with a broad spectrum of activities against human and veterinary pathogens. Due to their promising microbicidal activity but their rather poor bioavailability and high toxicity, many analogues and derivatives, including pro-drugs, have been synthesized and screened in vitro and in vivo in order to improve their selectivity and pharmacological properties. This review summarizes the knowledge on amidines and analogues with respect to their synthesis, pharmacological profile, mechanistic and biological effects upon a range of intracellular protozoan parasites. The bulk of these data may contribute to the future design and structure optimization of new aromatic dicationic compounds as novel antiparasitic drug candidate