2,116 research outputs found

    Polyradical character and spin frustration in fullerene molecules: An ab initio non-collinear Hartree--Fock study

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    Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even in single-reference-based correlated approaches. On the other hand, previous works on some of these molecules using model Hamiltonians have clearly indicated the importance of short-range inter-atomic spin-spin correlations. In this work, we consider {\em ab initio} non-collinear Hartree--Fock (HF) solutions for representative fullerene systems: the bowl, cage, ring, and pentagon isomers of C20_{20}, and the larger C30_{30}, C36_{36}, C60_{60}, C70_{70}, and C84_{84} fullerene cages. In all cases but the ring we find that the HF minimum corresponds to a truly non-collinear solution with a torsional spin density wave. Optimized geometries at the generalized HF (GHF) level lead to fully symmetric structures, even in those cases where Jahn-Teller distortions have been previously considered. The nature of the GHF solutions is consistent with the π\pi-electron space becoming polyradical in nature: each pp-orbital remains effectively singly occupied. The spin frustration, induced by the pentagon rings in an otherwise anti-ferromagnetic background, is minimized at the HF level by aligning the spins in non-collinear arrangements. The long-range magnetic ordering observed is reminiscent of the character of broken symmetry HF solutions in polyacene systems.Comment: 16 figure

    Multi-reference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model

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    A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions Ne/NsitesN_{e}/N_{sites}, of one dimensional Hubbard lattices with nearest-neighbor hopping and periodic boundary conditions. Within this scheme, each ground state is expanded in a given number of nonorthogonal and variationally determined symmetry-projected configurations. The results obtained for the ground state and correlation energies of half-filled and doped lattices with 30, 34 and 50 sites, compare well with the exact Lieb-Wu solutions as well as with the ones obtained with other state-of-the-art approximations. The structure of the intrinsic symmetry-broken determinants resulting from the variational procedure is interpreted in terms of solitons whose translational and breathing motions can be regarded as basic units of quantum fluctuations. It is also shown that in the case of doped 1D lattices, a part of such fluctuations can also be interpreted in terms of polarons. In addition to momentum distributions, both spin-spin and density-density correlation functions are studied as functions of doping. The spectral functions and density of states, computed with an ansatz whose quality can be well-controlled by the number of symmetry-projected configurations used to approximate the Ne±1N_{e} \pm 1 electron systems, display features beyond a simple quasiparticle distribution, as well as spin-charge separation trends.Comment: 16 pages, 11 figure

    Computational analysis of the behavior of atmospheric pollution due to demographic, structural factors, vehicular flow and commerce activities

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    According to the latest assessments made by the world health organization (WHO2016), the atmospheric pollution (air), has become one of the main causes of morbidity and mortality in the world, with a steep growth of respiratory diseases, increase in lung cancer, ocular complications, and dermis diseases [1,2,3]. Currently, there are governments which still underestimate investments in environmental care, turning their countries into only consumers and predators of the ecosystem [1,2,3]. Worldwide, several cities have been implementing different regional strategies to decrease environmental pollution, however, these actions have not been effective enough and significant indices of contamination and emergency declarations persist [1,2,3]. MedellĂ­n is one of the cities most affected by polluting gases in Latin America due to the high growth of construction sector, high vehicular flow, increase in commerce, besides a little assertive planting trees system, among other reasons [1,2,3]. With the purpose of providing new researching elements which benefit the improvement of air quality in the cities of the world, it is pretended to mathematically model and computationally implement the behavior of the flow of air, e.g., in zones in the city of MedellĂ­n to determine the extent of pollution by tightness, impact of current architectural designs, vehicular transport, high commerce flow, and confinement in the public transport system. The simulations allowed to identify spotlights of particulate tightness caused by architectural designs of the city which do not benefit air flow. Also, recirculating gases were observed in different zones of the city. This research can offer greater knowledge around the incidence of pollution generated by structures and architecture. Likewise, these studies can contribute to a better urban, structural and ecological reordering in cities, the implementation of an assertive arborization system, and the possibility to orientate effective strategies over cleaning (purification) and contaminant extracting systems

    Quantum channels in random spin chains

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    We study the entanglement between pairs of qubits in a random antiferromagnetic spin-1/2 chain at zero temperature. We show that some very distant pairs of qubits are highly entangled, being almost pure Bell states. Furthermore, the probability to obtain such spin pairs is proportional to the chain disorder strenght and inversely proportional to the square of their separation.Comment: v1: 4 pages, 2 eps figures; v2: discussion about the effect of temperature added, v3: 1 eps figure added, enlarged discussions, 6 pages, published versio

    Weakly disordered absorbing-state phase transitions

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    The effects of quenched disorder on nonequilibrium phase transitions in the directed percolation universality class are revisited. Using a strong-disorder energy-space renormalization group, it is shown that for any amount of disorder the critical behavior is controlled by an infinite-randomness fixed point in the universality class of the random transverse-field Ising models. The experimental relevance of our results are discussed.Comment: 4 pages, 2 eps figures; (v2) references and discussion on experiments added; (v3) published version, minor typos corrected, some side discussions dropped due to size constrain

    Correlation amplitude and entanglement entropy in random spin chains

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    Using strong-disorder renormalization group, numerical exact diagonalization, and quantum Monte Carlo methods, we revisit the random antiferromagnetic XXZ spin-1/2 chain focusing on the long-length and ground-state behavior of the average time-independent spin-spin correlation function C(l)=\upsilon l^{-\eta}. In addition to the well-known universal (disorder-independent) power-law exponent \eta=2, we find interesting universal features displayed by the prefactor \upsilon=\upsilon_o/3, if l is odd, and \upsilon=\upsilon_e/3, otherwise. Although \upsilon_o and \upsilon_e are nonuniversal (disorder dependent) and distinct in magnitude, the combination \upsilon_o + \upsilon_e = -1/4 is universal if C is computed along the symmetric (longitudinal) axis. The origin of the nonuniversalities of the prefactors is discussed in the renormalization-group framework where a solvable toy model is considered. Moreover, we relate the average correlation function with the average entanglement entropy, whose amplitude has been recently shown to be universal. The nonuniversalities of the prefactors are shown to contribute only to surface terms of the entropy. Finally, we discuss the experimental relevance of our results by computing the structure factor whose scaling properties, interestingly, depend on the correlation prefactors.Comment: v1: 16 pages, 15 figures; v2: 17 pages, improved discussions and statistics, references added, published versio

    Control of fluorescence in quantum emitter and metallic nanoshell hybrids for medical applications

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    We study the light emission from quantum emitter and double metallic nanoshell hybrid systems. Quantum emitters act as local sources which transmit their light efficiently due to a double nanoshell near field. The double nanoshell consists a dielectric core and two outer nanoshells
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