Guardiola, R., & Navarro, J. (2011). On the Lindemann Criterion for Quantum Clusters at Very Low Temperature. J. Phys. Chem. A, 115(25), 6843–6850.
Abstract: The Lindemann criterion to discern the solid-like or liquid-like nature of a quantum cluster at T = 0 is discussed. A critical analysis of current Lindemann parameters is presented and a new parameter is proposed that is appropriate to study quantum clusters made of identical particles. A simple model wave function is introduced to fix the range of variation of these parameters. The model presents two extreme limits that correspond to either a liquid-like or a solid-like system; besides, it fulfills the Bose symmetry and also permits evaluations without symmetrization. Variational and diffusion Monte Carlo calculations are also performed for clusters of spinless bosons interacting through Lennard-Jones potentials. It is shown that the liquid-like or solid-like character of quantum clusters at zero temperature cannot be simply established in terms of a single parameter.
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Navarro, J., Ancilotto, F., Barranco, M., & Pi, M. (2011). Toward a Density Functional Description of Liquid pH(2). J. Phys. Chem. A, 115(25), 6910–6917.
Abstract: A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH(2) properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH(2).
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Conde, D., Castillo, F. L., Escobar, C., García, C., Garcia Navarro, J. E., Sanz, V., et al. (2023). Forecasting Geomagnetic Storm Disturbances and Their Uncertainties Using Deep Learning. Space Weather, 21(11), e2023SW003474–27pp.
Abstract: Severe space weather produced by disturbed conditions on the Sun results in harmful effects both for humans in space and in high-latitude flights, and for technological systems such as spacecraft or communications. Also, geomagnetically induced currents (GICs) flowing on long ground-based conductors, such as power networks, potentially threaten critical infrastructures on Earth. The first step in developing an alarm system against GICs is to forecast them. This is a challenging task given the highly non-linear dependencies of the response of the magnetosphere to these perturbations. In the last few years, modern machine-learning models have shown to be very good at predicting magnetic activity indices. However, such complex models are on the one hand difficult to tune, and on the other hand they are known to bring along potentially large prediction uncertainties which are generally difficult to estimate. In this work we aim at predicting the SYM-H index characterizing geomagnetic storms multiple-hour ahead, using public interplanetary magnetic field (IMF) data from the Sun-Earth L1 Lagrange point and SYM-H data. We implement a type of machine-learning model called long short-term memory (LSTM) network. Our scope is to estimate the prediction uncertainties coming from a deep-learning model in the context of forecasting the SYM-H index. These uncertainties will be essential to set reliable alarm thresholds. The resulting uncertainties turn out to be sizable at the critical stages of the geomagnetic storms. Our methodology includes as well an efficient optimization of important hyper-parameters of the LSTM network and robustness tests.
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Decoster, S., Cottenier, S., Wahl, U., Correia, J. G., Pereira, L. M. C., Lacasta, C., et al. (2010). Diluted manganese on the bond-centered site in germanium. Appl. Phys. Lett., 97(15), 151914–3pp.
Abstract: The functional properties of Mn-doped Ge depend to large extent on the lattice location of the Mn impurities. Here, we present a lattice location study of implanted diluted Mn by means of electron emission channeling. Surprisingly, in addition to the expected substitutional lattice position, a large fraction of the Mn impurities occupies the bond-centered site. Corroborated by ab initio calculations, the bond-centered Mn is related to Mn-vacancy complexes. These unexpected results call for a reassessment of the theoretical studies on the electrical and magnetic behavior of Mn-doped Ge, hereby including the possible role of Mn-vacancy complexes.
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de Azcarraga, J. A., Izquierdo, J. M., & Picon, M. (2011). Contractions of Filippov algebras. J. Math. Phys., 52(1), 013516–24pp.
Abstract: We introduce in this paper the contractions B-c of n-Lie (or Filippov) algebras B and show that they have a semidirect structure as their n = 2 Lie algebra counterparts. As an example, we compute the nontrivial contractions of the simple A(n+1) Filippov algebras. By using the. Inonu-Wigner and the generalized Weimar-Woods contractions of ordinary Lie algebras, we compare (in the B = A(n+1) simple case) the Lie algebras Lie B-c (the Lie algebra of inner endomorphisms of B-c) with certain contractions (Lie B)(IW) and (Lie B)(W-W) of the Lie algebra Lie B associated with B.
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de Azcarraga, J. A., & Izquierdo, J. M. (2011). On a class of n-Leibniz deformations of the simple Filippov algebras. J. Math. Phys., 52(2), 023521–13pp.
Abstract: We study the problem of infinitesimal deformations of all real, simple, finite-dimensional Filippov (or n-Lie) algebras, considered as a class of n-Leibniz algebras characterized by having an n-bracket skewsymmetric in its n-1 first arguments. We prove that all n > 3 simple finite-dimensional Filippov algebras (FAs) are rigid as n-Leibniz algebras of this class. This rigidity also holds for the Leibniz deformations of the semisimple n = 2 Filippov (i.e., Lie) algebras. The n = 3 simple FAs, however, admit a nontrivial one-parameter infinitesimal 3-Leibniz algebra deformation. We also show that the n >= 3 simple Filippov algebras do not admit nontrivial central extensions as n-Leibniz algebras of the above class.
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Navarro, J., Mateo, D., Barranco, M., & Sarsa, A. (2012). Mg impurity in helium droplets. J. Chem. Phys., 136(5), 054301–9pp.
Abstract: Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure He-4 clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)1 that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure He-3 clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p P-1(1) <- 3s(2) S-1(0) transition.
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Bernal, A., & Perez, A. (2012). Analytic behavior of the QED polarizability function at finite temperature. AIP Adv., 2(1), 012152–9pp.
Abstract: We revisit the analytical properties of the static quasi-photon polarizability function for an electron gas at finite temperature, in connection with the existence of Friedel oscillations in the potential created by an impurity. In contrast with the zero temperature case, where the polarizability is an analytical function, except for the two branch cuts which are responsible for Friedel oscillations, at finite temperature the corresponding function is non analytical, in spite of becoming continuous everywhere on the complex plane. This effect produces, as a result, the survival of the oscillatory behavior of the potential. We calculate the potential at large distances, and relate the calculation to the non-analytical properties of the polarizability.
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Mateo, D., Pi, M., Navarro, J., & Toennies, J. P. (2013). A density functional study of the structure of small OCS@He-3(N) clusters. J. Chem. Phys., 138(4), 044321–8pp.
Abstract: Kohn-Sham density functional calculations are reported for the structures of clusters consisting of a carbonyl sulfide (OCS) molecule with N = 1, 8, 18, and 40 attached He-3 atoms. The N = 1 cluster ground state is highly localized at the molecular waist (donut ring position), but for higher levels of excitation becomes increasingly delocalized. The first magic cluster with 8 atoms has a significant density at both ends of the molecule in addition to the donut ring. With N = 18 He-3 atoms the molecule is enclosed by a magic number closed shell. Another magic stable structure consisting of two nearly isotropically spherical closed shells is found at N = 40. A comparison with calculations for the same sized He-4 clusters show some important similarities, e. g., pile up at the donut ring position but altogether a more diffuse, less anisotropic structure. These results are discussed in the light of the recently analyzed infrared spectra measured in large pure He-3 droplets (N approximate to 1.2 x 10(4)) [B. Sartakov, J. P. Toennies, and A. F. Vilesov, J. Chem. Phys. 136, 134316 (2012)]. The moments of inertia of the 11 atom spherical shell structure, which is consistent with the experimental spectrum, lies between the predicted moments of inertia for N = 8 and N = 18 clusters. Overall the calculations reveal that the structures and energies of small doped He-3 are only slightly more diffuse and less energetic than the same He-4 clusters.
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Leal, A., Mateo, D., Pi, M., Barranco, M., & Navarro, J. (2013). The structure of mixed He-3-He-4 droplets doped with OCS: A density functional approach. J. Chem. Phys., 139(17), 174308–6pp.
Abstract: We have investigated the structure and energetics of mixed He-3-He-4 droplets doped with a carbonyl sulfide molecule within a density functional approach considering a small but finite temperature of 0.1 K. The molecule is treated as an external field to which the helium droplet is attached. The energetics and appearance of these droplets are discussed for selected numbers of helium atoms, identifying the first magic numbers of the fermionic component.
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