1,721,016 research outputs found
Insights from a Theoretical Approach on the Weak Intermolecular Forces: the Transition from Van Der Waals to Chemical Bond
Full text linkBickelhaupt, F.M. [Promotor]Tarantelli, F. [Promotor]Fonseca Guerra, C. [Copromotor]Nunzi, F. [Copromotor
Quantum critical systems with dissipative boundaries
No full textWe study the effects of dissipative boundaries in many-body systems at continuous quantum transitions, when the parameters of the Hamiltonian driving the unitary dynamics are close to their critical values. As paradigmatic models we consider fermionic wires subject to dissipative interactions at the boundaries, associated with pumping or loss of particles. They are induced by couplings with a Markovian baths, so that the evolution of the system density matrix can be described by a Lindblad master equation. We study the quantum evolution arising from variations of the Hamiltonian and dissipation parameters, starting at t=0 from the ground state of the Hamiltonian at, or close to, the critical point. Two different dynamic regimes emerge: (i) an early-time regime for times t∼L, where the competition between coherent and incoherent drivings develops a dynamic finite-size scaling, obtained by extending the scaling framework describing the coherent critical dynamics of the closed system, to allow for the boundary dissipation; and (ii) a large-time regime for t∼L3 whose dynamic scaling describes the late quantum evolution leading to the t→∞ stationary states
Thermal bath effects in quantum quenches within quantum critical regimes
No full textWe address the out-of-equilibrium dynamics arising from quantum-quench (QQ) protocols (instantaneous changes of the Hamiltonian parameters) in many-body systems within their quantum critical regime and in contact with (homogeneously coupled) thermal baths. We consider two classes of QQ protocols. In one of them, the thermal bath is used to prepare the initial finite-temperature Gibbs state; then, after quenching, the thermal bath is removed and the dynamics of the system is unitary. We also address a more complex QQ protocol where the thermal bath is not removed after quenching, thus the quantum evolution is also driven by the interaction with the bath, which may be described by appropriate master equations for the density matrix of the system, where a further relevant time scale, or inverse decay rate, characterizes the system-bath coupling. Under these QQ protocols, the critical system develops out-of-equilibrium scaling behaviors, which extend those for isolated critical systems, by introducing further scaling variables proportional to the temperature of the thermal bath and the decay rate of the system-bath interactions. These out-of-equilibrium scaling behaviors are checked by analyzing QQ protocols within fermionic Kitaev wires, or equivalently quantum Ising chains, supplemented with a particular modelization of thermal bath that guarantees the asymptotic thermalization within the Lindblad master equation for the dynamics of open systems
Full parallel implementation of an all-electron four-component Dirac-Kohn-Sham program
No full textA full distributed-memory implementation of the Dirac-Kohn-Sham (DKS) module of the program BERTHA (Belpassi et al., Phys. Chem. Chem. Phys. 2011, 13, 12368-12394) is presented, where the self-consistent field (SCF) procedure is replicated on all the parallel processes, each process working on subsets of the global matrices. The key feature of the implementation is an efficient procedure for switching between two matrix distribution schemes, one (integral-driven) optimal for the parallel computation of the matrix elements and another (block-cyclic) optimal for the parallel linear algebra operations. This approach, making both CPU-time and memory scalable with the number of processors used, virtually overcomes at once both time and memory barriers associated with DKS calculations. Performance, portability, and numerical stability of the code are illustrated on the basis of test calculations on three gold clusters of increasing size, an organometallic compound, and a perovskite model. The calculations are performed on a Beowulf and a BlueGene/Q system
Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry
No full text
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Variations on the Author
Full text link“Variations on the Author” discusses two of Eduardo Coutinho’s recent films (Um Dia na Vida, from 2010, and Últimas Conversas, posthumously released in 2015) and their contribution to the general question of documentary authorship. The director’s filmography is characterized by a consistent yet self-effacing form of authorial self-inscription: Coutinho often features as an interviewer that rather than express opinions propels discourses; an interviewer that is good at listening. This mode of self-inscription characterizes him as an author who is not expressive but who is nonetheless markedly present on the screen. In Um Dia na Vida, however, Coutinho is completely absent form the image, while Últimas Conversas, on the contrary, includes a confessional prologue that moves the director from the margins to the center of his films. This article examines the ways in which these works stand out in the filmography of a director who offers new insights into the notion of cinematic authorship
Appropriate Similarity Measures for Author Cocitation Analysis
Full text linkWe provide a number of new insights into the methodological discussion about author cocitation analysis. We first argue that the use of the Pearson correlation for measuring the similarity between authors’ cocitation profiles is not very satisfactory. We then discuss what kind of similarity measures may be used as an alternative to the Pearson correlation. We consider three similarity measures in particular. One is the well-known cosine. The other two similarity measures have not been used before in the bibliometric literature. Finally, we show by means of an example that our findings have a high practical relevance.information science;Pearson correlation;cosine;similarity measure;author cocitation analysis
- …
