From transistor to trapped-ion computers for quantum chemistry

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

Digital-Analog Quantum Simulation of Spin Systems in Trapped Ions

65 p.

The labour market in the Basque Country: University Employment Centers

This project is a study of the Labour Market in the Basque Country. First of all, we have analysed the position of the Basque Country in the European Union employment situation by gender and age. Secondly, we have studied the educational level of the Basque Country from the European Union perspective. Thirdly, we have showed the importance of labour orientation in educational level, especially in higher education. Finally, the design of new employment policies to promote the creation of jobs and stability of the labour market depends on: new industries and university employment policies.

Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach

First-principles calculations for the temporal characteristics of hole-phonon relaxation in the valence band of titanium dioxide and zinc oxide have been performed. A first-principles method for the calculations of the quasistationary distribution function of holes has been developed. The results show that the quasistationary distribution of the holes in TiO2 extends to an energy level approximately 1eV below the top of the valence band. This conclusion in turn helps to elucidate the origin of the spectral dependence of the photocatalytic activity of TiO2. Analysis of the analogous data for ZnO shows that in this material spectral dependence of photocatalytic activity in the oxidative reactions is unlikely.

Energy and momentum transfer in one-dimensional trapped gases by stimulated light scattering

In ultracold atoms settings, inelastic light scattering is a preeminent technique to reveal static and dynamic properties at nonzero momentum. In this work, we investigate an array of one-dimensional trapped Bose gases, by measuring both the energy and the momentum imparted to the system via light scattering experiments. The measurements are performed in the weak perturbation regime, where these two quantities-the energy and momentum transferred-are expected to be related to the dynamic structure factor of the system. We discuss this relation, with special attention to the role of in-trap dynamics on the transferred momentum.

Triel Bonds, pi-Hole-pi-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene

MP2/aug-cc-pVTZ calculations were performed on complexes of aluminium and boron trihydrides and trihalides with acetylene and ethylene. These complexes are linked through triel bonds where the triel center (B or Al) is characterized by the Lewis acid properties through its -hole region while -electrons of C2H2 or C2H4 molecule play the role of the Lewis base. Some of these interactions possess characteristics of covalent bonds, i.e., the Al--electrons links as well as the interaction in the BH3-C2H2 complex. The triel--electrons interactions are classified sometimes as the 3c-2e bonds. In the case of boron trihydrides, these interactions are often the preliminary stages of the hydroboration reaction. The Quantum Theory of Atoms in Molecules as well as the Natural Bond Orbitals approach are applied here to characterize the -hole--electrons interactions.