This project addresses the development of novel theoretical and computational tools that utilize the quantum nature of light to understand and control quantum phenomena in complex systems in and out of equilibrium. Some examples of these processes include exciton-exciton interaction, quantum coherence, assisted energy and charge transport, photochemistry, and new states of matter. The present project aims to build up the basic theoretical and computational machinery to allow quantum computations of the electronic and ionic dynamics of atomic, molecular or extended systems coupled to quantised electromagnetic fields and thereby set the stage for a new era in the first-principle computational modelling of light-matter interactions. To achieve this goal, we will combine the principles of time-dependent density functional theory (TDDFT) and quantum electrodynamics (QED) into a new quantum electrodynamical-DFT approach named as “QEDFT”. Insight, design and control define the scientific rationale of the project, which will focus on the discovery of the general principles that describe and control systems far from equilibrium and orchestrate the behavior of many electrons and atoms to create new phenomena/states of matter. Besides developing and implementing the new theory of QEDFT, we will investigate atoms and molecules with quantum optical fields; whether and how selected laser pulses drive molecules and solids into new states of matter that have no equilibrium counterpart. What happens when it enters these coherent states? The objective is to identify the spectroscopic fingerprint of those new states. Which states arise in the strong light-matter coupling regime? e.g. hybridized states such as photon bound states, exciton/plasmon-polariton states, so far still undiscovered states. The long-term goal is to deliver an all-out theoretical and computational toolbox for QED-TDDFT applicable to complex molecular systems (like presently approachable by DFT and by TDDFT).

In the proposed project “Spin-Orbit Coupling at Interfaces from Spintronics to new Superconducting effects” (SOCISS) the experienced researcher Dr. Juan Borge and the scientist in charge Prof. Angel Rubio, Head of the Nano-Bio Spectroscopy (NBS) group at the university of the Basque Country (UPV/EHU), aim at stablish a complete description of interfacial spin-orbit coupling. This understanding will allow us to describe many transport, both electrical and spin, phenomena, and to include the effect of this interaction in normal and superconducting alloys. This study will be done following two different approaches; a theoretical description using effective kinetic equations, and through simulations performed with a computational platform combining recent theoretical developments in density functional theory and many body physics.SOCISS responds to two different purposes, the implementation of its results into the realization of new devices, and contribute to a deeper understanding on the fundamental relations in quantum mechanics. On one hand interfacial spin-orbit coupling looks one of the best alternatives to heavy atoms in the research of new materials with high values of the spin Hall and Edelstein conductivities. On the other hand SOCISS provides the perfect opportunity to gain some insight into the relation between the spin and the charge of the electron in equilibrium and non-equilibrium situations. The skills the researcher will acquire in computational methods and superconductivity will be essential in order to advance its career as an independent investigator.

PhotoWann aims to shed light into the exceptional properties related to the bulk photovoltaic effect (BPVE) - a nonlinear absorption process - of cutting edge materials like Weyl semimetals, whose photocurrent has very recently been measured to reach colossal values. Thanks to a newly developed method, the track record of the applicant and the expertise of the Host in this field, we are in a privileged position for quantitatively accessing the structure of the BPVE that emerges from narrow k-space regions surrounding the Weyl points, hence shedding light into the breakthrough experimental measurements as well as proposing novel ones. As an additional major goal for the project, we will perform a combined theoretical-experimental investigation (secondment) with the group of T. Neupert in UZH Zurich for analyzing the beta phase of GeSe, a newly synthesized 2D material that is expected to show unconventional nonlinear absorption properties thanks, among other features, to its unusually large electronic density of states, making it a realistic candidate for future applications. In parallel with these two major objectives, we plan to undertake yet another ambitious goal, namely the development and implementation of a robust and efficient computational algorithm for the calculation of the various properties related to the BPVE within the well-established free-software package WANNIER90. This will undoubtedly benefit a substantial part of the scientific community in this field, as it will turn the up-to-now cumbersome and almost prohibitive calculation of this type of processes into a fairly routine task. Our work will therefore generate a fundamental and systematic understanding of nonlinear physics of solids not only through our particular investigations, but also from many other researcher's via the developed and shared computational algorithm.

This multidisciplinary network entitled: “Magnetics and Microhydrodynamics - from guided transport to delivery” (MaMi) bridges the research fields of fluidics and magnetism, by taking advantage of magnetic forces to control local flows and cargo transport inspired by biomimetic systems. Using magnetic sources, as well as high magnetic susceptibility liquids or nanostructures, devices with unique anti-fouling properties and non-slip boundary conditions can be realized. Our scientific aim is to take advantage of such unique wall-less properties to create new applications of microfluidic technology for life sciences. The network assembles and interdisciplinary team of seven academic and five non-academic partners, exposes all students to industrial environments, and ensures training at the frontiers of two well-established research fields, which are not commonly associated. Over the course of their projects, early stage researchers based in academic institutions will experience working environments in at least 3 different countries. Training a new generation of researchers will bring new cutting-edge knowledge, and will ensure a high potential for industrial applications to promote EU leadership.