Valeria Ferrari

Departamento de Física de la Materia Condensada, Comisión Nacional de Energía Atómica (CNEA). Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET). Instituto de Nanociencia y Nanotecnologia (CNEA-CONICET)

Radiation Effects at Oxide-Water Interfaces: Current Insights and Future steps 

When: 12:00-13:00 CET, October 31th (Thursday), 2024

Where: Seminar Room (182), ICMM-CSIC, Campus de Cantoblanco, Madrid

The interaction between ionizing radiation and oxide-water interfaces is a key topic in material science research in the quest for materials with technological applications, such as nuclear waste management, metal corrosion in aqueous environments, and biological systems exposed to radiation. This talk will explore atomic-level processes occurring at these interfaces, with particular emphasis on hydrogen generation in oxides such as zirconia and copper oxide, both of which are used in nuclear facilities.

The current challenges in understanding the mechanisms behind these processes through electronic structure methodologies will be discussed, including density functional theory (DFT) and many-body perturbation theory (MBPT) approaches, such as the GW approximation and the Bethe-Salpeter equation (BSE). Our preliminary results in these materials, focusing on excitonic properties and radiation-induced processes, will also be presented.

This work is part of the Horizon project titled “Materials Radiation: From Basics to Applications” (MAMBA), which aims to deepen the understanding of material responses to irradiation and apply this knowledge to tailor and control the properties of materials exposed—either intentionally or unintentionally—to intense radiation environments. Finally, the talk will outline the future steps in this research, including modeling different oxide facets, analyzing excitonic wave functions, and using machine learning to describe the corresponding oxide-water interfaces.

Manhong Yung

Southern University of Science and Technology, China

From quantum inspired to quantum speedup

When: 12:00-13:00 CET, October 17th (Thursday), 2024

Where: Seminar Room (182), ICMM-CSIC, Campus de Cantoblanco, Madrid

Quantum computing has reached a critical moment. On the one hand, quantum hardware are continuously advancing. On the other hand, quantum computational advantage over classical computing has not yet been available for practical problems. Moreover, the road to universal quantum computing is still long. The highly anticipated quantum variational algorithm is still constrained by a small number of qubits and shallow circuits. Some scholars even think that “NISQ is dead”. In this talk, based on the applications of quantum-inspired algorithms, we introduce the concept of quantum acceleration algorithms and discuss how NISQ quantum hardware can act as an accelerator and add to the value of quantum computing through the mixture with classical computing.

Fernando Martín

Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid, Spain

Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nano), 28049 Madrid, Spain

Attochemistry: chemistry at the attosecond time scale

When: 12:00-13:00 CET, October 10th (Thursday), 2024

Where: Salón de Actos, ICMM-CSIC, Campus de Cantoblanco, Madrid

With the advent of attosecond light pulses at the dawn of the twenty first century, access to the time scale of electronic motion, i.e., the ultimate time scale responsible for chemical transformations, was finally at our reach. Since the first attosecond pump-probe experiments performed in molecules [1,2], the field has grown exponentially, leading to a discipline that we call attochemistry [3]. As a result, it is nowadays possible to follow in real time the motion of the “fast” electronic motion in molecules, mostly in the gas phase, and understand how this motion affects the “slower” motion of atomic nuclei and vice versa. There are, however, new scenarios [4] that will allow one to extend the range of applications to more complex molecular systems, including the condensed phase, and to overcome some of the limitations of current attosecond technologies [5-9], such as the low intensity of attosecond pulses produced by high harmonic generation, the impossibility to generate such pulses in the visible and UV spectral regions to avoid molecular ionization, or the difficulties to combine them with truly imaging methods as those used in condensed matter physics for direct time-resolved observations of the electron density without the need for reconstruction from measured photoelectron, photoion or transient absorption spectra.

In this talk, I will describe current experimental and theoretical efforts aiming at overcoming the above-mentioned limitations, thus giving attochemistry the necessary push to investigate problems of real chemical interest.

References:
[1]  G. Sansone, F. Kelkensberg, J. F. Pérez-Torres, F. Morales, M. F. Kling, W. Siu, O. Ghafur, P. Johnsson, M. Swoboda, E. Benedetti, F. Ferrari, F. Lépine, J. L. Sanz-Vicario, S. Zherebtsov, I. Znakovskaya, A. L’Huillier, M. Yu. Ivanov, M. Nisoli, F. Martín, and M. J. J. Vrakking, Nature 465 763 (2010).

[2] F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martín, and M. Nisoli, Science 346, 336 (2014).

[3] M. Nisoli, P. Decleva, F. Callegari, A. Palacios, and F. Martín, Chem. Rev. 117, 10760 (2017).

[4] F. Calegari and F. Martín, Commun. Chem. 6, 184 (2023).

[5] A. Palacios and F. Martín, WIREs Comput. Mol. Sci. e1430 (2020).

[6] G. Grell, Z. Guo, T. Driver, P. Decleva, E. Plésiat, A. Picón, J. González-Vázquez, P. Walter, J. P. Marangos, J. P. Cryan, A. Marinelli, A. Palacios, and F. Martín, Phys. Rev. Res. 5, 023092 (2023).

[7] M. Galli et al, Optics Letters 44, 1308 (2019).

[8] M. Reduzzi et al, Optics Express 31, 26854 (2023).

[9] M. Garg, A. Martín-Jiménez, M. Pisarra, Y. Luo, F. Martín and K. Kern, Nature Photonics 16, 196 (2022).

[10]  F. Vismarra, F. Fernández-Villoria, D. Mocci, J. González-Vázquez, Y. Wu, L. Colaizzi, F. Holzmeier, J. Delgado, J. Santos, L. Bañares, L. Carlini, M. Castrovilli, P. Bolognesi, R. Richter, L. Avaldi, A. Palacios, M. Lucchini, M. Reduzzi, R. Borrego- Varillas, N. Martín, F. Martín, and M. Nisoli, Nature Chemistry in press.