Streamed live in 15 . 03 . 2021
The combination of quantum mechanics (QM) with molecular modeling (MM) is a powerful tool for studies of molecules in simple and complex systems. This is generally called QM/MM method, where classical and quantum methodologies are combined in a multiscale way. It may be used to study the properties, spectroscopic and reactivity of molecules in solution, as well as molecules in complex environments such as proteins. As long as the thermodynamic condition can be imposed this opens a large avenue for applications in other parts of the phase diagram including the supercritical region and the vicinities of the critical point. A simple review of the methodology developed in our laboratory, the sequential QM/MM, using either Monte Carlo or Born-Oppenheimer Molecular Dynamics will be presented and a large variety of applications in molecular properties and spectroscopy will be shown. These will consider different environments, including liquids, supercritical fluids and proteins. Some perspectives will also be presented.
Streamed live in 12 . 04 . 2021
Electron and positron physics attracts great interest due to its fundamental, technological and biological applications. Since many of its applications are based on basic interactions of electrons or positrons with molecules, scattering studies become a cornerstone towards understanding the underlying physics of these interactions.
Since a pioneer work of the early 2000s indicating that single and double strand breaks in DNA can be induced by low-energy electrons [1], and later works showing that the dissociation process can be mediated by the formation of a resonance in specific sites of the DNA chains, many theoretical and experimental groups have been working on electron interactions with molecules of biological relevance and their precursors. In particular, one of the goals is to characterize the temporary electron attachment to the molecules (resonance) and/or the subsequent dissociation pathways.
Regarding positron scattering, its calculations can be a difficult task due some intrinsic problems. For example, besides the inelastic process, which are also observed in electron-scattering, the incoming positron can capture one of the electrons of the target to form positronium (Ps). Moreover, Ps formations can be responsible for a large amount of the total cross section for positron impact energies over the positronium formation threshold. Even more troublesome, at energies below the Ps formation and electronic excitation thresholds, the agreement between the theoretical calculations and experimental data is far from good. This is mainly due to a poor description of the polarization potential for the positron scattering. In recent years, we have put a lot of effort in order to provide some reliable results for positron scattering by molecules and systems of technological and biological relevance. For example, employing the Schwinger multichannel method [2], we have performed extensive studies in order to improve the description of the polarization potential for two small non-polar molecules, allene and silane [3] and we were able to predict a positron bound state employing an ab initio scattering calculation.
In this talk we will discuss some of our recent theoretical results on electron and positron scattering by cyclic molecules of technological and/or biological relevance. Some of the target molecules include unsaturated and saturated molecules, such as benzene and some of its derivatives, proline, cyclohexane and other close-related molecules.
[1] B. Boudaïffa et al., 2000 Science 287, 1658 (2000).
[2] J. S. E. Germano and M. A. P. Lima, Phys. Rev. A 47, 3976 (1993).
[3] A. S. Barbosa, S. Sanchez, and M. H. F. Bettega, Phys. Rev. A 96, 062706 (2017); A. S. Barbosa and M. H. F. Bettega, Phys. Rev. A 96, 042715 (2017).
Streamed live in 10 . 05 . 2021
Quantum turbulence occurs in quantum fluids and has several natures. Its origin can be the formation and tangling of vortices as well as the formation of non-linear waves in the system, or even a combination of them. These excitations can evolve over time, promoting energy migration from the largest to the smallest scales in a process called cascade, which has mechanisms of occurrence. Starting with a Bose-Einstein condensate of Rb-87, trapped in a harmonic potential, we perform temporal excitations that consist of deformation and slight rotation of the potential, causing the system to evolve to a turbulent regime. Using time of flight techniques, we measure the moment distribution, n(k, t) and from it we obtain the energy spectrum E(k, t). This makes it possible to identify the inertial regions, where E(k, t) is clearly dependent on the power law (inertial region) characteristic of turbulent regime, and to measure the energy flow migrating between the scales and their preservation from the absence of dissipation. Finally, the temporal evolution of the moment distribution allows to verify the presence of a space-time scalability, which indicates the presence of a class of universality in the phenomenon. The problem is investigated on the basis of the theory of the existence of non-thermal fixed points in the system and a discussion around these aspects is offered. This work received support from FAPESP, CNPq and CAPES, all Brazilian development agencies.
Streamed live in 05 . 07 . 2021
The human fascination for fractals dates back to the time of Christ, when structures known nowadays as a Sierpinski gasket were used in decorative art in churches. Nonetheless, it was only in the last century that mathematicians faced the difficult task of classifying these structures. In the 80’s and 90’s, the foundational work of Mandelbrot triggered enormous activity in the field. The focus was on understanding how a particle diffuses in a fractal structure. However, those were classical fractals.
This century, the task is to understand quantum fractals. Last year, in collaboration with experimental colleagues from the Debye Institute, we realized a Sierpinski gasket using a scanning tunneling microscope to pattern adsorbates on top of Cu(111) and showed that the wavefunction describing electrons in a Sierpinski gasket fractal has the Hausdorff dimension d = 1.58 [1,2]. However, STM techniques can only describe equilibrium properties.
Now, we went a step beyond and using state-of-the-art photonics experiments in collaboration with colleagues at Jiao-Tong University in Shanghai, we unveiled the quantum dynamics in fractals. By injecting photons in waveguide arrays arranged in a fractal shape, we were able to follow their motion and understand their quantum dynamics with unprecedented detail. We built and investigated 3 types of fractal structures to reveal not only the influence of different Hausdorff dimension, but also of geometry [3].
[1] S.N. Kempkes, M.R. Slot, S.E. Freeney, S.J.M. Zevenhuizen, D. Vanmaekelbergh, I. Swart, and C. Morais Smith, “Design and characterization of electronic fractals”, Nature Physics 15, 127(2019).
[2] Physics Today 72, 1, 14 (2019) https://physicstoday.scitation.org/doi/full/10.1063/PT.3.4105
[3] X.-Y. Xu, X.-W. Wang, D.-Y. Chen, C. Morais Smith, and X.-M. Jin, “Shining light on quantum transport in fractal networks,” ArXiv: 2005.13385, in print Nature Photonics (2021).
Streamed live in 26 . 07 . 2021
Atom-light interactions have been at the heart of fundamental and applied science, ranging from the understanding of atomic emission lines to the invention of lasers. We follow this basic research approach and investigate collective effects in scattering of light by large atomic systems. I this talk, I will present results of scattering of light by large ensembles of cold and hot atoms, with impact on atomic physics, statistical physics, quantum optics, mesoscopic physics and astrophysics.
Streamed live in 16 . 08 . 2021
The formation of collective entangled states on atomic ensembles is heralded by detection of photons spontaneously emitted by the sample. Its origin is the coherent interaction of atoms with the quantum reservoir of vacuum modes. In the last two decades, many groups have explored this process to devise applications in quantum information. Here we present our recent work on the problem, focusing on two fronts. We first develop a bottom-up approach to the study of superradiance from particular quantum states. Later, we present our results on ensembles of pure two-level atoms, aiming to explore quantum correlations in the simplest systems. We particularly discuss the peculiar position of this problem on the backdrop of the broad discussion about the role of quantum entanglement in our macroscopic world.
Streamed live in 27 . 09 . 2021
The physics of cooperative atoms/radiators in regular 2D arrays is dominated by two properties: first, a strongly frequency-selective reflectivity and second, the ability to confine polariton modes cleanly on the surface. This makes such a system highly sensitive to and controllable by light fields. Applications of these systems include quantum information, metrology, and nonlinear single-photon techniques.
Streamed live in 25 . 10 . 2021
Ensembles of particles with finite-range interactions can exhibit a rich spectrum of self-organization phenomena that have long been of fascination in many areas of physics. Recent developments in cold-atom research are now opening up exciting prospects for laboratory explorations of such effects in the quantum domain. In this talk, we will consider the behaviour of ultracold quantum gases in which finite-range interactions between atoms arise from static dipoles or are induced by external optical driving. We will discuss how such kind of interactions can cause the emergence of distinct regular structures and break the symmetry of the system in sometimes unexpected ways. The role of quantum and thermal fluctuations as well as experimental progress and prospects will also be discussed.