Ultracold fermions in a one-dimensional bipartite optical lattice: metal-insulator transitions driven by shaking

We describe the behavior of a system of fermionic atoms loaded in a bipartite one-dimensional optical lattice that is under the action of an external time-periodic driving force. By using Floquet theory, an effective model with renormalized hopping coefficients is derived. The insulating behavior characterizing the system at half-filling in the absence of driving is dynamically suppressed and for particular values of the driving parameter the system becomes either a standard metal or an unconventional metal with four Fermi points. We use the bosonization technique to investigate the effect of on-site Hubbard interactions on the four Fermi-point metal-insulator phase transition. Attractive interactions are expected to enlarge the regime of parameters where the unconventional metallic phase arises, whereas repulsive interactions reduce it. This metallic phase is known to be a Luther-Emery liquid (spin gapped metal) for both, repulsive and attractive interactions, contrarily to the usual Hubbard model which exhibits a Mott insulator phase for repulsive interactions. Ultracold fermions in driven one-dimensional bipartite optical lattices provide an interesting platform for the realization of this long studied four Fermi-point unconventional metal.Comment: 11 pages, 6 figure

Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation

We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use the potential energy surface from the work of Huang et al. [J. Chem. Phys. 122, 044308 (2005)]. To tackle such an anharmonic and floppy molecule, we employ fully Cartesian dynamics and carefully reduce the coupling to global rotations in the definition of normal modes. We apply the time-averaging filter and obtain clean power spectra relative to suitable reference states that highlight the spectral peaks corresponding to the fundamental excitations of the system. Our trajectory-based approach allows for the physical interpretation of the very challenging proton transfer modes. We find that it is important, for such a floppy molecule, to selectively avoid initially exciting lower energy modes, in order to obtain cleaner spectra. The estimated vibrational energies display a mean absolute error (MAE) of 3c29 cm-1 with respect to available multiconfiguration time-dependent Hartree calculations and MAE 3c14 cm-1 when compared to the optically active experimental excitations of the Ne-tagged Zundel cation. The reasonable scaling in the number of trajectories for Monte Carlo convergence is promising for applications to higher dimensional protonated cluster systems

Quantum simulation of correlated-hopping models with fermions in optical lattices

By using a modulated magnetic field in a Feshbach resonance for ultracold fermionic atoms in optical lattices, we show that it is possible to engineer a class of models usually referred to as correlated-hopping models. These models differ from the Hubbard model in exhibiting additional density-dependent interaction terms that affect the hopping processes. In addition to the spin-SU(2) symmetry, they also possess a charge-SU(2) symmetry, which opens the possibility of investigating the $\eta$-pairing mechanism for superconductivity introduced by Yang for the Hubbard model. We discuss the known solution of the model in 1D (where $\eta$ states have been found in the degenerate manifold of the ground state) and show that, away from the integrable point, quantum Monte Carlo simulations at half filling predict the emergence of a phase with coexisting incommensurate spin and charge order.Comment: 10 pages, 9 figure

NEW SEMICLASSICAL THEORIES FOR VIBRATIONAL SPECTROSCOPY

The main goal of this doctoral work was to develop theoretical advances of the semiclassical theory applied to molecular spectroscopy. In particular, the attention was centered at the coherent states based Time Averaging Semiclassical Initial Value Representation (TA-SCIVR) approximation to the vibrational spectral density. This approach is a solid way to access accurate vibrational spectra of molecular systems at a quantum approximate level. Nevertheless, it is affected by some criticalities as numerical issues and the so-called curse of dimensionality problem. Both represent an important stumbling block for the exploitation of the methodology towards molecules of increasing dimensions and complexity, preventing its application to general problems in the vibrational spectroscopy field. In my doctoral work we tried to face both issues, taming the numerical issues of the spectral density by introducing analytic and numerical approximations, and later developing with the group the Divide and Conquer Semiclassical dynamics (DC-SCIVR), a method which exploits the standard semiclassical formalism, but it works in reduced dimensional subspaces, with the aim of overcoming the curse of dimensionality. The advances first have been tested on simple molecules and then they have been employed to study spectroscopic relevant molecules. Main results show that it is possible to recover vibrational spectra even of those molecules affected by significant numerical issues, as well as high-dimensional ones, retaining the same accuracy of TA-SCIVR. In this thesis I first present some basics of the Semiclassical theory, with focus on vibrational spectroscopy, and then are shown the advances proposed, with applications on some relevant molecular systems in vibrational spectroscopy as supramolecular systems made by clusters of water and protonated glycine dimer, or high-dimensional molecules as benzene and C60

The RAMNI airborne lidar for cloud and aerosol research

We describe an airborne lidar for the characterization of atmospheric aerosol. The system has been set up in response to the need to monitor extended regions where the air traffic may be posed at risk by the presence of potentially harmful volcanic ash, and to study the characteristics of volcanic emissions both near the source region and when transported over large distances. The lidar provides backscatter and linear depolarization profiles at 532 nm, from which aerosol and cloud properties can be derived. The paper presents the characteristics and capabilities of the lidar system and gives examples of its airborne deployment. Observations from three flights, aimed at assessing the system capabilities in unperturbed atmospheric conditions, and at characterizing the emissions near a volcanic ash source (Mt. Etna) and transported far away from the source, are presented and discussed

Optimization of net power density in Reverse Electrodialysis

Reverse Electrodialysis (RED) extracts electrical energy from the salinity difference between two solutions using selective ion exchange membranes. In RED, conditions yielding a large net power density (NPD) are generally desired, due to the still large cost of the membranes. NPD depends on a large number of physical and geometric parameters. Some of these, for example the inlet concentrations of concentrate and diluate, can be regarded as “scenario” variables, imposed by external constraints (e.g., availability) or chosen by different criteria than NPD maximization. Others, namely the thicknesses HCONC, HDIL and the velocities UCONC, UDIL in the concentrate and diluate channels, can be regarded as free design parameters and can be chosen so as to maximize NPD. In the present study, a simplified model of a RED stack was coupled with an optimization algorithm in order to determine the conditions of maximum NPD in the space of the variables HCONC, HDIL,UCONC, UDIL for different sets of “scenario” variables. The study shows that an optimal choice of the free design parameters for any given scenario, as opposed to the adoption of standard fixed values for the same parameters, may provide significant improvements in NPD

Fatigue resistance: is it possible having a unique response?

The mechanical characterisation of the asphalt concrete in terms of both the fatigue resistance and the stiffness modulus is necessary to use any design method of the flexible road pavements. Different kinds of test are usually used in experimental work such as bending tests, uniaxial tests, etc., but sometimes they do not give the same answer. In this paper mechanical characterization was carried out by means of fatigue tests undertaken with two most used testing machines for asphalt material: two point bending (2PB) test at IFSTTAR in Nantes (France) and four point bending (4PB) test at University of Palermo, in Palermo (Italy). Different strain controlled tests were undertaken for the same material under the same loading conditions, frequency and temperature (15 Hz and 20˚C), according to the European standard 12697 part 24 and 26. The first results of this interlaboratory activity are showed in this paper

Divide-and-Conquer Semiclassical Dynamics: A Viable Method for Vibrational Spectra Calculations of High Dimensional and Anharmonic Molecular Systems

The prediction of accurate vibrational frequencies is often necessary for the interpretation of experimental outcomes, especially when sources of strong anharmonic effects such as hydrogen bonding are present. Unfortunately, the most relevant stumbling block to fill in the gap between theory and experiment is usually represented by dimensionality problems, when quantum mechanical effects like Zero Point Energy, quantum anharmonicities, and overtones cannot be neglected. In this circumstance quantum applications are generally limited to small and medium sized molecules. One possible alternative is represented by Semiclassical theory, which allows to recover accurate spectral densities by taking advantage of quantities arising from classical mechanics simulations. [1-5] In particular, here we present a method, called Semiclassical \u201cDivide-and-Conquer\u201d, able to reproduce spectra of high-dimensional molecular systems accurately. [6,7] The method is first validated by performing spectra of small and medium sized molecules, and then it is used to calculate the spectra of benzene and a C 60 model, which is made of 174 degrees of freedom. Then, we show results of variously sized-water clusters characterized by strong hydrogen-bonding that red shifts the involved OH stretches. [8] Finally, the method is combined with ab-initio molecular dynamics to abandon the necessity to employ pre-fitted Potential Energy Surfaces, and applied to study supramolecular systems like the protonated glycine dimer and hydrogen-tagged protonated glycine. [9] [1] W. H. Miller, J. Chem. Phys. 1970, 53, 3578; [2] E. J. Heller, J. Chem. Phys. 1981, 75, 2923; M. F. Herman and E. Kluk, Chem. Phys. 1984, 91, 27. [3] K. G. Kay, J. Chem. Phys. 1994, 101, 2250; W. H. Miller, J. Phys. Chem. A 2001, 105, 2942. [4] A. L. Kaledin and W. H. Miller, J. Chem. Phys. 2003, 118, 7174. [5] R. Conte, A. Aspuru-Guzik, and M. Ceotto, J. Phys. Chem. Lett. 2013, 4, 3407. [6] M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 2017, 119, 010401. [7] G. Di Liberto, R. Conte, and M. Ceotto, J. Chem. Phys. 2018, 148, 014307. [8] G. Di Liberto, R. Conte, and M. Ceotto, J. Chem. Phys. 2018, 148, 104302. [9] F. Gabas, G. Di Liberto, R. Conte, and M. Ceotto In preparation

Divide-and-Conquer Semiclassical Dynamics: A Viable Route for Spectroscopic Calculations of High Dimensional Molecular Systems

The accurate prediction of vibrational spectra has become a very challenging task for theoretical methods. The most relevant stumbling block is represented by the necessity to employ quantum methods, since very often quantum effects, like zero point energy, quantum anharmonicities, and overtones, are not negligible to gain insights into the physics of a molecular system. Unfortunately, quantum mechanical methods are usually affected by the so-called curse of dimensionality problem, which limits their applicability to small and medium sized molecules. A viable alternative is represented by the Semiclassical theory, which is obtained by stationary-phase approximating to the second order of the Feynman Path-Integral representation of the Quantum time evolution operator, and allows to calculate spectral densities. In particular, the Coherent State Representation was shown to be very valid in molecular applications. However, even in this case the curse of dimensionality occurs and the method runs out of steam when the system dimensionality increases to 25-30 degrees of freedom or more. Here, we present a method, called Divide-and-Conquer, able to overcome this issue, and to reproduce spectra of high-dimensional molecular systems, while retaining the typical semiclassical accuracy (20-30 cm-1). The method is tested on simple molecules. Then, it is used to calculate spectra of a C60 model, which is made by 174 degrees of freedom, and of variously sized-water clusters characterized by strong hydrogen-bonding that red shifts the involved OH stretches. Finally, the method is also combined with ab-initio molecular dynamics to abandon the necessity to employ pre-fitted Potential Energy Surfaces, and applied to study supramolecular systems as the protonated glycine dimer and hydrogen-tagged protonated glycine