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.

Desarrollo de procesos hidrometalúrgicos para la fabricación de compuestos de zinc a parir de óxido Waelz

309 p.

High voltage cathodes for Na-ion batteries: Na3V2O2x(PO4)2F3-2x system

254 p : il, graf. col.

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.