Effects of a quantum measurement on the electric conductivity : Application to graphene

We generalize the standard linear-response (Kubo) theory to obtain the conductivity of a system that is subject to a quantum measurement of the current. Our approach can be used to specifically elucidate how back-action inherent to quantum measurements affects electronic transport. To illustrate the utility of our general formalism, we calculate the frequency-dependent conductivity of graphene and discuss the effect of measurement-induced decoherence on its value in the dc limit. We are able to resolve an ambiguity related to the parametric dependence of the minimal conductivity.

Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution

Propriedades física de molécilas orgânicas e compostos do tipo perovskita CdSiO3 e CaPbO3

In the first part of this work our concern was to investigate the thermal effects in organic crystals using the theory of the polarons. To analyse such effect, we used the Fröhlich s Hamiltonian, that describes the dynamics of the polarons, using a treatment based on the quantum mechanics, to elucidate the electron-phonon interaction. Many are the forms to analyzing the polaronic phenomenon. However, the measure of the dielectric function can supply important information about the small polarons hopping process. Besides, the dielectric function measures the answer to an applied external electric field, and it is an important tool for the understanding of the many-body effects in the normal state of a polaronic system. We calculate the dielectric function and its dependence on temperature using the Hartree-Fock decoupling method. The dieletric function s dependence on the temperature is depicted by through a 3D graph. We also analyzed the so called Arrhenius resistivity, as a functionof the temperature, which is an important tool to characterize the conductivity of an organic molecule. In the second part we analyzed two perovskita type crystalline oxides, namely the cadmium silicate triclinic (CdSiO3) and the calcium plumbate orthorhombic (CaPbO3), respectively. These materials are normally denominated ABO3 and they have been especially investigated for displaying ferroelectric, piezoelectric, dielectrics, semiconductors and superconductors properties. We found our results through ab initio method within the functional density theory (DFT) in the GGA-PBE and LDA-CAPZ approximations. After the geometry optimization for the two structure using the in two approximations, we found the structure parameters and compared them with the experimental data. We still determined further the angles of connection for the two analyzed cases. Soon after the convergence of the energy, we determined their band structures, fundamental information to characterize the nature of the material, as well as their dielectrics functions, optical absorption, partial density of states and effective masses of electrons and holes

Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3

The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on the confinement of optical phonons in artificial systems based on III-V nitrides, grown in periodic and quasiperiodic forms. The second part of this work describes the Ab initio calculations which were carried out to obtain the optoeletronic properties of Calcium Oxide (CaO) and Calcium Carbonate (CaCO3) crystals. For periodic and quasi-periodic superlattices, we present some dynamical properties related to confined optical phonons (bulk and surface), obtained through simple theories, such as the dielectric continuous model, and using techniques such as the transfer-matrix method. The localization character of confined optical phonon modes, the magnitude of the bands in the spectrum and the power laws of these structures are presented as functions of the generation number of sequence. The ab initio calculations have been carried out using the CASTEP software (Cambridge Total Sequential Energy Package), and they were based on ultrasoft-like pseudopotentials and Density Functional Theory (DFT). Two di®erent geometry optimizations have been e®ectuated for CaO crystals and CaCO3 polymorphs, according to LDA (local density approximation) and GGA (generalized gradient approximation) approaches, determining several properties, e. g. lattice parameters, bond length, electrons density, energy band structures, electrons density of states, e®ective masses and optical properties, such as dielectric constant, absorption, re°ectivity, conductivity and refractive index. Those results were employed to investigate the confinement of excitons in spherical Si@CaCO3 and CaCO3@SiO2 quantum dots and in calcium carbonate nanoparticles, and were also employed in investigations of the photoluminescence spectra of CaCO3 crystal

A quantum chemical study on the formation of phosphorus mononitride

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Phase transition and dielectric properties of La-doped Pb(Zr, Ti)O-3 antiferroelectric ceramics

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Nonlinear Lattice Within Supersymmetric Quantum Mechanics Formalism

In the last decades, the study of nonlinear one dimensional lattices has attracted much attention of the scientific community. One of these lattices is related to a simplified model for the DNA molecule, allowing to recover experimental results, such as the denaturation of DNA double helix. Inspired by this model we construct a Hamiltonian for a reflectionless potential through the Supersymmetric Quantum Mechanics formalism, SQM. Thermodynamical properties of such one dimensional lattice are evaluated aming possible biological applications.

Infrared degrees of freedom of Yang-Mills theory in the Schrodinger representation

We set up a new calculational framework for the Yang-Mills vacuum transition amplitude in the Schrodinger representation. After integrating out hard-mode contributions perturbatively and performing a gauge-invariant gradient expansion of the ensuing soft-mode action, a manageable saddle-point expansion for the vacuum overlap can be formulated. In combination with the squeezed approximation to the vacuum wave functional this allows for an essentially analytical treatment of physical amplitudes. Moreover, it leads to the identification of dominant and gauge-invariant classes of gauge field orbits which play the role of gluonic infrared (IR) degrees of freedom. The latter emerge as a diverse set of saddle-point solutions and are represented by unitary matrix fields. We discuss their scale stability, the associated virial theorem and other general properties including topological quantum numbers and action bounds. We then find important saddle-point solutions (most of them solitons) explicitly and examine their physical impact. While some are related to tunneling solutions of the classical Yang-Mills equation, i.e. to instantons and merons, others appear to play unprecedented roles. A remarkable new class of IR degrees of freedom consists of Faddeev-Niemi type link and knot solutions, potentially related to glueballs.

Operator ordering in quantum radiative processes

In this work we reexamine quantum electrodynamics of atomic electrons in the Coulomb gauge in the dipole approximation and calculate the shift of atomic energy levels in the context of Dalibard, Dupont-Roc and Cohen-Tannoudji formalism by considering the variation rates of physical observable. We then analyze the physical interpretation of the ordering of operators in the dipole approximation interaction Hamiltonian in terms of field fluctuations and self-reaction of atomic electrons, discussing the arbitrariness in the statistical functions in second-order bound-state perturbation theory. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Renormalization group invariance of quantum mechanics

We propose a framework to renormalize the nonrelativistic quantum mechanics with arbitrary singular interactions. The scattering equation is written to have one or more subtraction in the kernel at a given energy scale. The scattering amplitude is the solution of a nth order derivative equation in respect to the renormalization scale, which is the nonrelativistic counterpart of the Callan-Symanzik formalism, Scaled running potentials for the subtracted equations keep the physics invariant fur a sliding subtraction point. An example of a singular potential, that requires more than one subtraction to renormalize the theory is shown. (C) 2000 Published by Elsevier B.V. B.V. All rights reserved.

Conformal invariance of massless Duffin-Kemmer-Petiau theory in Riemannian spacetimes

We investigate the conformal invariance of massless Duffin-Kemmer-Petiau theory coupled to Riemannian spacetimes. We show that, as usual, in the minimal coupling procedure only the spin I sector of the theory - which corresponds to the electromagnetic field - is conformally invariant. We also show that the conformal invariance of the spin 0 sector can be naturally achieved by introducing a compensating term in the Lagrangian. Such a procedure - besides not modifying the spin I sector - leads to the well-known conformal coupling between the scalar curvature and the massless Klein-Gordon-Fock field. Going beyond the Riemannian spacetimes, we briefly discuss the effects of a nonvanishing torsion in the scalar case.

De Sitter Relativity: a New Road to Quantum Gravity?

The Poincar, group generalizes the Galilei group for high-velocity kinematics. The de Sitter group is assumed to go one step further, generalizing Poincar, as the group governing high-energy kinematics. In other words, ordinary special relativity is here replaced by de Sitter relativity. In this theory, the cosmological constant I > is no longer a free parameter, and can be determined in terms of other quantities. When applied to the whole universe, it is able to predict the value of I > and to explain the cosmic coincidence. When applied to the propagation of ultra-high energy photons, it gives a good estimate of the time delay observed in extragalactic gamma-ray flares. It can, for this reason, be considered a new paradigm to approach the quantum gravity problem.

Consistent gravitationally coupled spin-2 field theory

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantum mechanics versus equivalence principle

We consider the scattering of a photon by a weak gravitational field, treated as an external field, up to second order of the perturbation expansion. The resulting cross section is energy dependent which indicates a violation of Galileo's equivalence principle (universality of free fall) and, consequently, of the classical equivalence principle. The deflection angle theta for a photon passing by the sun is evaluated afterward and the likelihood of detecting Delta theta/theta(E) theta-theta(E)/theta(E) (where theta(E) is the value predicted by Einstein's geometrical theory for the light bending) in the foreseeable future, is discussed.