Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations

In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics. As an example we calculate the entanglement for He atom and H2 molecule with different basis sets.Comment: 12 pages, 2 figure

Determining ‘Age at Death’ for Forensic Purposes using Human Bone by a Laboratory-based Analytical Method

Determination of age-at-death (AAD) is an important and frequent requirement in contemporary forensic science and in the reconstruction of past populations and societies from their remains. Its estimation is relatively straightforward and accurate (±3 years) for immature skeletons by using morphological features and reference tables within the context of forensic anthropology. However, after skeletal maturity (>35 yrs) estimates become inaccurate, particularly in the legal context. In line with the general migration of all the forensic sciences from reliance upon empirical criteria to those which are more evidence-based, AAD determination should rely more-and-more upon more quantitative methods. We explore here whether well-known changes in the biomechanical properties of bone and the properties of bone matrix, which have been seen to change with age even after skeletal maturity in a traceable manner, can be used to provide a reliable estimate of AAD. This method charts a combination of physical characteristics some of which are measured at a macroscopic level (wet & dry apparent density, porosity, organic/mineral/water fractions, collagen thermal degradation properties, ash content) and others at the microscopic level (Ca/P ratios, osteonal and matrix microhardness, image analysis of sections). This method produced successful age estimates on a cohort of 12 donors of age 53–85 yr (7 male, 5 female), where the age of the individual could be approximated within less than ±1 yr. This represents a vastly improved level of accuracy than currently extant age estimation techniques. It also presents: (1) a greater level of reliability and objectivity as the results are not dependent on the experience and expertise of the observer, as is so often the case in forensic skeletal age estimation methods; (2) it is purely laboratory-based analytical technique which can be carried out by someone with technical skills and not the specialised forensic anthropology experience; (3) it can be applied worldwide following stringent laboratory protocols. As such, this technique contributes significantly to improving age estimation and therefore identification methods for forensic and other purposes

Thermodynamics of Gauge-Invariant U(1) Vortices from Lattice Monte Carlo Simulations

We study non-perturbatively and from first principles the thermodynamics of vortices in 3d U(1) gauge+Higgs theory, or the Ginzburg-Landau model, which has frequently been used as a model for cosmological topological defect formation. We discretize the system and introduce a gauge-invariant definition of a vortex passing through a loop on the lattice. We then study with Monte Carlo simulations the total vortex density, extract the physically meaningful part thereof, and demonstrate that it has a well-defined continuum limit. The total vortex density behaves as a pseudo order parameter, having a discontinuity in the regime of first order transitions and behaving continuously in the regime of second order transitions. Finally, we discuss further gauge-invariant observables to be measured.Comment: 13 pages, 5 figures. Some references added; to appear in Phys.Lett.

Deep UV photocatlytic activation of ethane on silica surfaces

Deep UV photolysis (165 or 185 nm) of surface silanol groups leads to the homolytic Osingle bondH bond breaking, generating silyloxyl radicals and hydrogen atoms. Silyloxyl radicals are able to activate ethane through hydrogen abstraction, whereby ethyl radicals are formed. Coupling of these ethyl radicals with silyloxyl radicals forms surface bound ethoxysilane that eventually will form ethanol. The product distribution of this radical process depends on the absence or presence of oxygen and may lead to the formation of ethanol together with light alkanes (methane, propane, butane and hexane) accompanied by C2 (acetaldehyde and acetic acid) and C1 (methanol, formaldehyde and formic acid) oxygenates. The presence of oxygen enhances ethane conversion and quenches the formation of alkanes by trapping alkyl radicals. It was found that micro and mesoporous silicas behave qualitatively similar with some differences in the product distribution. The most efficient material (higher conversion and higher percentage of products in the solid) was found to be Al-MCM 41. The energy consumption estimated based on a conversion of 6% on commercial beta zeolite was 2.0 Gcal per mol of ethane converted that is about 3.6 times smaller than the energy consumed form methane activation through an analogous process.We would like to express our most sincere gratitude to Prof. J.-M.-Herrmann that during all his career has been a guide and a reference for us in the field of photocatalysis. Financial support by the Spanish MICINN (Consolider Ingenio MULTICAT and CTQ2012-32315) is gratefully acknowledged.Sastre Calabuig, F.; Corma Canós, A.; García Gómez, H. (2012). Deep UV photocatlytic activation of ethane on silica surfaces. Applied Catalysis B: Environmental. 128:84-90. https://doi.org/10.1016/j.apcatb.2012.09.046S849012

First Order Static Excitation Potential: Scheme for Excitation Energies and Transition Moments

We present an approximation scheme for the calculation of the principal excitation energies and transition moments of finite many-body systems. The scheme is derived from a first order approximation to the self energy of a recently proposed extended particle-hole Green's function. A hermitian eigenvalue problem is encountered of the same size as the well-known Random Phase Approximation (RPA). We find that it yields a size consistent description of the excitation properties and removes an inconsistent treatment of the ground state correlation by the RPA. By presenting a hermitian eigenvalue problem the new scheme avoids the instabilities of the RPA and should be well suited for large scale numerical calculations. These and additional properties of the new approximation scheme are illuminated by a very simple exactly solvable model.Comment: 15 pages revtex, 1 eps figure included, corrections in Eq. (A1) and Sec. II

Decoherence-Free Subspaces for Multiple-Qubit Errors: (I) Characterization

Coherence in an open quantum system is degraded through its interaction with a bath. This decoherence can be avoided by restricting the dynamics of the system to special decoherence-free subspaces. These subspaces are usually constructed under the assumption of spatially symmetric system-bath coupling. Here we show that decoherence-free subspaces may appear without spatial symmetry. Instead, we consider a model of system-bath interactions in which to first order only multiple-qubit coupling to the bath is present, with single-qubit system-bath coupling absent. We derive necessary and sufficient conditions for the appearance of decoherence-free states in this model, and give a number of examples. In a sequel paper we show how to perform universal and fault tolerant quantum computation on the decoherence-free subspaces considered in this paper.Comment: 18 pages, no figures. Major changes. Section on universal fault tolerant computation removed. This section contained a crucial error. A new paper [quant-ph/0007013] presents the correct analysi

Observation of single collisionally cooled trapped ions in a buffer gas

Individual Ba ions are trapped in a gas-filled linear ion trap and observed with a high signal-to-noise ratio by resonance fluorescence. Single-ion storage times of ~5 min (~1 min) are achieved using He (Ar) as a buffer gas at pressures in the range 8e-5 - 4e-3 torr. Trap dynamics in buffer gases are experimentally studied in the simple case of single ions. In particular, the cooling effects of light gases such as He and Ar and the destabilizing properties of heavier gases such as Xe are studied. A simple model is offered to explain the observed phenomenology.Comment: 5 pages, 4 figures, accepted for publication in Phys. Rev. A. Minor text and figure change

Paraxial propagation of a quantum charge in a random magnetic field

The paraxial (parabolic) theory of a near forward scattering of a quantum charged particle by a static magnetic field is presented. From the paraxial solution to the Aharonov-Bohm scattering problem the transverse transfered momentum (the Lorentz force) is found. Multiple magnetic scattering is considered for two models: (i) Gaussian $\delta$ -correlated random magnetic field; (ii) a random array of the Aharonov-Bohm magnetic flux line. The paraxial gauge-invariant two-particle Green function averaged with respect to the random field is found by an exact evaluation of the Feynman integral. It is shown that in spite of the anomalous character of the forward scattering, the transport properties can be described by the Boltzmann equation. The Landau quantization in the field of the Aharonov-Bohm lines is discussed.Comment: Figures and references added. Many typos corrected. RevTex, 25 pages, 9 figure

The role of context in "overimitation": Evidence of movement-based goal inference in young children

Children, as well as adults, often imitate causally unnecessary actions. Three experiments investigated whether such “over-imitation” occurs because these actions are interpreted as performed for the movement's sake (i.e., having a “movement-based” goal). Experiment 1 (N = 30, 2–5-year-olds) replicated previous findings; children imitated actions with no goal more precisely than actions with external goals. Experiment 2 (N = 58, 2–5-year-olds) confirmed that the difference between these conditions was not due to the absence/presence of external goals but rather was also found when actions brought about external goals in a clearly inefficient way. Experiment 3 (N = 36, 3–5-year-olds) controlled for the possibility that imitation fidelity was affected by the number of actions and objects present during the demonstration and confirmed that identical actions were imitated more precisely when they appeared to be more inefficient toward an external goal. Our findings suggest that movement-based goal inference encourages over-imitation