As part of the Light for Graphene (L4G) seminars on December 12th, 2022, ICFO welcomed Mikhail Ivanov, who delved into processes associated with electron dynamics in correlated materials. Professors Maciej Lewenstein and Jens Biegert graciously hosted the session. Below, you’ll find details encompassing the abstract of the discussion alongside Dr. Ivanov’s professional trajectory.

Abstract:

Attosecond spectroscopy and strong light fields boldly embarked into solid-state physics about a decade ago.

Throughout this decade, we have come to appreciate that strong light fields drive electrons in solids not solely on the time-scale of the pulse envelope but also on the sub-cycle time scale. This control over light oscillations and polarization at the sub-cycle level presents intriguing opportunities to manipulate electronic responses on a sub-femtosecond time scale. Furthermore, I will exemplify these opportunities with a series of cases, ranging from PHz valleytronics in graphene to attosecond spectroscopy of the 2D Hubbard model.

Should time permit for the preparation of new slides, I intend to shift the focus entirely towards discussing our latest findings. These findings delve into resolving the mystery of insanely fast 1 fsec dephasing times in strongly driven solids and probing the enigmatic behavior of not-so-massless, massless Fermions in Weyl semimetals.

Biography:

Education and Early Career

Mikhail Ivanov heads the Theory Department at Max Born Institute and also holds a Professor position in the Department of Physics at Humboldt University.

Born in the USSR and educated at Moscow State University, Misha left Moscow within a year after the USSR ceased to exist.

International Work Experience

Since then, he has worked extensively in Canada, Poland, the UK, and Germany. Currently, he leads the Department of Theory at the Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy in Berlin, alongside his professorship at Humboldt University Berlin.

Current Positions and Affiliations

Despite his global journey, Misha maintains his professorial role at Imperial College London due to his fondness for the city. Additionally, he holds a visiting professor appointment at the Technion in Haifa, Israel, reflecting his deep affection for the country.

Researchers from ICFO, ICMAB-CSIC and Guangdong Technion-Israel Institute of Technology have developed a new methodology to investigate and measure the quantum phase transitions of a high-temperature superconductor by using High Harmonic spectroscopy.

Exploring Superconductors

Superconductors are materials that exhibit the ability to conduct electricity without any resistance. This phenomenon occurs in materials when they cool below the so-called superconductor transition temperature, often at very low temperatures (a few degrees above absolute zero). Among these materials are the so-called high-temperature superconductors, which function as superconductors at temperatures above 77K (the boiling point of liquid nitrogen). Researchers have found these materials to be crucial in developing new electronic and information processing devices, as well as optical quantum computers, and even in improving the efficiency of electrical transmission lines.

Challenges in Understanding High-Temperature Superconductivity

However, scientists have observed that high-temperature superconductivity closely relates to controlling their microscopic dynamics. So far, detecting the various microscopic quantum phases in these complex materials has proven quite challenging. Not only do these dynamic states have incomplete physical processes due to their wide array of quantum states, but the current methods used to explore their dynamics at microscopic scales lack sensitivity. Therefore, researchers need new tools to better understand the dynamic evolution of these types of superconductors.

Now, in an international study, ICFO researchers Utso Bhattacharya, Ugaitz Elu, Tobias Grass, Piotr T. Grochowski, Themistoklis Sidiropoulos, Tobias Steinle, and Igor Tyulnev, led by ICREA Professors Jens Biegert and Maciej Lewenstein, in collaboration with ICMAB-CSIC researchers Jordi Alcalà and Anna Palau, and Marcelo Ciappina, from the Guangdong Technion-Israel Institute of Technology, proposed a new methodology based on the use of High Harmonic spectroscopy (HHS) to investigate the transitions between the different phases of  YBCO, a copper oxide cuprate material which is a well-known high-temperature superconductor. This study represents a major scientific breakthrough since it is the first time that highly non-linear and non-perturbative diagnostics/detection methodology is used to understand the behavior of strongly correlated materials.

Experimental and Theoretical Innovations

In light of the experimental results, the researchers surpassed expectations and presented a new theoretical model to identify the connection between the measured optical spectra and the transition between the different quantum states of YBCO: strange metal, pseudogap, and superconductor. The study, recently published in the journal PNAS, showcases their findings.

In their experiment, the researchers used 100nm thick films of YBCO mounted on a micro-refrigerator. They first characterized the superconducting properties of the YBCO films and confirmed their quality. Then, using ultra-short infrared laser pulses, they induced high harmonics generation in the material samples, which they placed inside a vacuum chamber and cooled to a temperature of 77K.

High Harmonics are the high-energy photons emitted by the electrons of a system when it experiences a strong laser field. These emitted photons have a frequency many times that of the driving laser field.

Upon hitting the surface, they recorded the reflected radiation with a spectrograph to study the harmonic spectrum. This spectrum contains the imprints of this nonlinear optical response and has a connection with the phase transitions.

Theoretical Modeling

Observing these experimental results in the lab and the absence of a theory that could explain what they were observing, the researchers developed a new strong-field quasi-Hubbard model to shed light on the connections between the measured high harmonics and the formation of Cooper pairs, that is, the paired electrons responsible for the superconducting phase.

When applying this new theoretical model, the theoretical calculations of the high harmonic spectra obtained matched the experimental data. “The model faithfully reproduces the functional form of the measurement data over the entire temperature range and for several orders of magnitude of harmonic amplitude,” the authors highlighted. This new approach, as they noted, has allowed a theoretical connection between the measurements and the underlying microscope dynamics, providing a “powerful new methodology to study the quantum phase transitions” in correlated materials.

Finally, the team emphasizes that their work offers a “first striking example” of how High Harmonic Spectroscopy can distinguish correlated phases of matter. They also believe that it paves the way for a “refined understanding of the physical processes occurring inside high-temperature superconductors”.

Acknowledgements

We thank V. Kunets from MMR Technologies and X. Menino at Institut de Ciencies Fotoniques for technical support and Dr. K. Dewhurst and Dr. S. Sharma for help with the ELK code. J.B., U.E., T.P.H.S., T.S., and I.T. acknowledge financial support from the European Research Council (ERC) for ERC Advanced Grant “TRANSFORMER” (grant 788218) and ERC Proof of Concept Grant “miniX” (grant 840010). J.B. and group acknowledge support from FET -OPEN “PETACom” (grant 829153), FET-OPEN “OPTOlogic” (grant 899794), EIC-2021-PATHFINDEROPEN “TwistedNano” (grant 101046424), Laserlab-Europe (grant 654148), Marie Sklodowska-Curie ITN “smart-X” (grant 860553), Plan Nacional PID-PID2020-112664GB-I00-210901, AGAUR for 2017 SGR 1639, “Severo Ochoa” (grant SEV-2015-0522), Fundació Cellex Barcelona, the CERCA Programme/Generalitat de Catalunya, and the Alexander von Humboldt Foundation for the Friedrich Wilhelm Bessel Prize. U.B., T.G., P.T.G., and M.L. acknowledge funding from the ERC for ERC Advanced Grant NOQIA; Agencia Estatal de Investigación (R&D project CEX2019-000910-S, funded by MCIN/AEI/10.13039/501100011033, Plan National FIDEUA PID2019-106901GB-I00, FPI, QUANTERA MAQS PCI2019-111828-2, Proyectos de I+D+I “Retos Colaboración” RTC2019-007196-7); Fundació Cellex; Fundació Mir-Puig; Generalitat de Catalunya through the CERCA program; AGAUR grant 2017 SGR 134; QuantumCAT U16-011424, cofunded by ERDF Operational Program of Catalonia grant 2014-2020; EU Horizon 2020 FET-OPEN OPTOLogic (grant 899794); National Science Centre, Poland (Symfonia grant 2016/20/W/ST4/00314); Marie Skłodowska-Curie grant STREDCH 101029393; “La Caixa” Junior Leaders fellowships (ID100010434); and EU Horizon 2020 under Marie Skłodowska-Curie grant agreement 847648 (LCF/BQ/PI19/11690013, LCF/BQ/PI20/11760031, LCF/BQ/PR20/11770012, and LCF/BQ/PR21/11840013). P.T.G. acknowledges the Polish National Science Center grants 2018/31/N/ST2/01429 and 2020/36/T/ST2/00065 and is supported by the Foundation for Polish Science. Center for Theoretical Physics of the Polish Academy of Sciences is a member of the National Laboratory of Atomic, Molecular and Optical Physics. A.P. and J.A. acknowledge support from the Spanish Ministry of Economy and Competitiveness through the “Severo Ochoa” Programme for Centres of Excellence in R&D (grant SEV-2015-0496), SuMaTe project (RTI2018-095853-B-C21) cofinanced by the European Regional Development Fund, and the Catalan Government grant 2017-SGR-1519. Supported by EU COST action NANOCOHYBRI CA16218. M.C. acknowledges financial support from the Guangdong Province Science and Technology Major Project (Future functional materials under extreme conditions – 2021B0301030005).
We also acknowledge the Scientific Services at Institut de Ciència de Materials de Barcelona and ICN2.
Entanglement

Researchers from ICFO and Aarhus University report in Nature Communications a novel technique that uses orbital angular momentum to detect entanglement in the attosecond regime.

The Significance of Entanglement in Quantum Physics and Attosecond Physics

Entanglement is one of the sweet words we listen to lately when referring to quantum physics. It has provided staggering results in quantum simulations and computing, proving to optimize time in calculations, or even enhance imaging processes. In addition, attosecond physics is the field of physics that studies processes that occur in matter on the scale of attoseconds, i.e. 10-18s the time it takes for electrons to move through atoms and molecules. The combination of entanglement techniques and attoscience has led to a new field where attosecond imaging methods exploit quantum phenomena like interference, however, the role of entanglement remains unclear/unexplored.

Recent Advances in Studying Entanglement in Attoscience

Now, the potential for entanglement to optimize or improve attosecond imaging has been unexplored so far because, among other things, scientists never assumed that it would have such a leading role in the process. However, in recent years, there has been a growing interest in entanglement in attoscience, with the main focus on the entanglement between electrons and ions, revealing a connection between them that allows better understanding of coherence. Most of the focus has been on the connection between electrons and ions, but studies on the entanglement between two ionized electrons have received less attention. And those few studies that have tackled the issue have based their work on the entanglement of continuous quantities, which are challenging to compute and interpret, and often impossible to measure.

Demonstrating Entanglement through Electron Vortex States

In a recent study published in Nature Communications, ICFO researchers Andrew S. Maxwell, who then transferred to Aarhus carrying this study, and ICREA Prof. at ICFO Maciej Lewenstein, in collaboration with Lars Madsen from Aarhus University, have shown that the production and measurement of electron vortex states, which are free electrons with helical wavefront that may carry orbital angular momentum (OAM), offer a solution to the above problems.

Quantifying Entanglement and Developing Detection Methods

In their study, they exploit the discrete degree of freedom, the OAM—inherent to all free particles, to clearly demonstrate the manifestation of entanglement in non-sequential double ionization (NSDI), a highly correlated two-electron ionization process. Through known conservation laws and the superposition of intermediate excited states, they demonstrate that the OAM of the two ionized electrons in NSDI is in fact entangled.

They then use the logarithmic negativity as a way to quantify the entanglement for a wide range of targets and parameters. They construct an entanglement witness, which provides a novel way for detecting the entanglement in an experiment in a much simpler way, avoiding full tomographic measurements. The interplay of intermediate excited states allows the photoelectrons to approach maximally entangled states. Furthermore, the entanglement is robust as it survives incoherent averaging over the focal volume of the laser.

Implications of OAM Entanglement for Attosecond Imaging

The use of this new technique involving OAM in attosecond processes provides a new pathway for improving imaging techniques and learning how to control matter on ultrafast times scales. Furthermore, the OAM entanglement of the photoelectrons demonstrates the fundamental non-classical nature of NSDI.

Schematic illustration of the non-sequential double ionization (NSDI) phenomenon involving the highly correlated two-electron ionization process.

(a) NSDI process depicted for the EI and RESI mechanisms. Interaction via the field (e.g. tunnel ionization) is depicted by a dashed line, excitation in the singly charged ion is denoted by dotted lines, while the recollision and OAM sharing is denoted by the yellow spark. The two-electron states are defined in the paper (b) The excitation pathways in RESI, which lead to different final OAM states and an entangled superposition.

 

Links

Link to paper

Link to the research group led by ICREA Prof. at ICFO Maciej Lewenstein

Probing the properties of matter

High Harmonic Generation and Attosecond Spectroscopy

Observing how molecules bend, stretch, break, or transform requires sub-atomic spatial and few-femtoseconds temporal resolution. The emergence of High Harmonic Generation (HHG) not only enabled the development of attosecond table-top technology but also opened a new route towards attosecond spectroscopy which carries angstrom-scale spatial resolution, making high harmonic generation spectroscopy one of the most prominent tools to understand details about the structure and dynamics of composite, quantum, organic materials.

Light-Matter Interaction at Low and Hight Intensity

When light interacts with matter, it allows us to observe, probe and understand how matter behaves and works. If the intensity of the light that interacts with matter is low, three main things can happen: the matter absorbs the light, affecting the electrons of the atoms that compose the material, it transmits it or it reflects it. In any of these interactions with light, the electrons within the atoms that form the matter are only slightly perturbed by this light, undergoing quantum transitions from one energy level to another.

But what happens if the light becomes more and more intense? The conventional picture of light-matter interactions changes completely. When intense light interacts with matter, it reshapes the properties of the material,  modifying its electronic and optical properties to a point where it can dramatically change the band structure of a crystal.

In a recent study published in Nature Photonics, researchers Álvaro Jimenez-Galan, Olga Smirnova and Misha Ivanov from Max-Born-Institut in Berlin, in collaboration with researchers from Weizmann Institute in Israel, Stanford University, and the Instituto de Ciencias de Materiales de Madrid (ICMM), demonstrate the link between nonlinear matter interactions in strongly driven crystals and the sub-cycle modifications in their effective band structures.

Findings from Two-Colour HHG Spectroscopy

In their study, the team of scientists was able to use two-colour HHG spectroscopy to show that sub-femto-second variations of the electric field of the incident light-wave can generate a rapidly changing voltage that leads to sub-cycle modifications of the band structure of the material, which can drive changes in its macroscopic properties such as transmittance and conductance.

Their theoretical and numerical results carried out with HHG spectroscopy are capable of identifying the dynamical transitions between the conduction bands of the material as well as probing their structural dependence (in this case materials with large bandgaps, such as MgO). This opens a new window for the observation of new electronic phenomena in novel materials.

Link to the paper

A team of researchers has uncovered hidden gems lurking behind the Abelian-Higgs model in one spatial dimension and time.

The Promise of Quantum Simulators

While universal fault-tolerant quantum computing with error correction remains elusive, special-purpose quantum computers, i.e. quantum simulators, hold the future. Although the physics community strongly believes that quantum simulators have already led to quantum advantage, especially in studies of quantum dynamics and quantum disordered systems, there are no rigorous proofs yet. Moreover, most of the applications of quantum simulators have concerned models of condensed matter physics. However, this paradigm is beginning to change. Increasingly, impressive applications to quantum chemistry and optimization problems are emerging. In physics, the current focus is on quantum simulation of fundamental models of high energy physics: Lattice Gauge Theories and Quantum Field Theories.

The Higgs mechanism is an essential ingredient of the Standard Model of particle physics that explains the ‘mass generation’ of gauge bosons. While its seemingly simple one-dimensional lattice version may serve as an interesting novel quantum simulator, until now, researchers had not explored it.

New Insights from Recent Research

In a recent study published in Physical Review Letters, Titas Chanda with Jakub Zakrzewski from Jagiellonian University in Cracow, Luca Tagliacozzo from the Institute of Fundamental Physics IFF-CSIC and ICREA professor Maciej Lewenstein from ICFO took up the challenge to fill this gap. Unlike the system in the continuum, researchers identified two distinct regions in the lattice version. Specifically, they found the confined and Higgs regions. Moreover, these two regions are separated by a line of first-order phase transitions that ends in a second-order critical point. Furthermore, above this critical point, the regions are smoothly connected by a crossover. Additionally, the presence of a second-order critical point allows researchers to construct an unorthodox continuum limit of the theory described by a conformal field theory (CFT). This work strongly motivates current prospects of quantum simulations of quantum gauge theories and opens a path toward observing the Higgs mechanism in experiments with cold atomic setups.

Cited article: Titas Chanda, Maciej Lewenstein, Jakub Zakrzewski, and Luca Tagliacozzo. Phase Diagram of 1+1D Abelian-Higgs Model and Its Critical Point. Phys. Rev. Lett. 128, 090601

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Exploring Topological Quantum Critical Points

A recent study published in Physical Review Letters predicted the existence of a new state of matter: quantum critical points with topological properties occurring in the paradigmatic strongly-correlated extended Bose-Hubbard model.

Condensed Matter Physics and Topological Phases

Condensed matter physics deals with systems of many interacting particles which can be in different phases of matter. One of the main achievements of the last century was the development of the Ginzburg-Landau theory, which allows to the classification of distinctive phases by means of local order parameters. Nevertheless, in the last decades, a new class of states of matter escaping this paradigm has been discovered: The topological phases.

Research and Challenges in Topological Insulators

The research on topological insulators reached its first peak in 1997 when Altland and Zirnbauern classified all the possible topological phases of non-interacting systems by means of symmetry arguments. Despite this seminal classification shedding light on many novel features of quantum matter, it is essential to acknowledge that the comprehensive understanding of topological phases remains an ongoing endeavor, with further investigations poised to refine and expand upon the existing framework.

Quantum Critical Points: Recent Discoveries and Proposals

In a recent article published in Physical Review Letters, a team of researchers revealed that interacting processes can lead to topological properties persisting at the specific points delineating the boundaries between two distinct phases, thus providing compelling evidence for the existence of topological quantum critical points. This seminal discovery not only enriches our understanding of quantum dynamics but also underscores the profound interconnectedness between topology and the intricate fabric of quantum phenomena, offering tantalizing prospects for future research avenues to explore.

A team of OPTOlogic researchers describes in Nature Quantum Materials a technique to probe the orbital texture of a metal using photoemission spectroscopy.

In the article, published in the journal Nature Quantum Materials, researchers from the Fritz Haber Institute of the Max Planck Society, together with researchers from the University of Bordeaux, the SLAC National Accelerator Laboratory, the University of Würzburg, the New Technologies Research Center of the University of West Bohemia and the Institute for Optics and Atomic Physics of the Technical University of Berlin, describe how to access the orbital texture – the momentum-dependent orbital character of crystalline solids – using novel a measurement method in photoemission spectroscopy.

Researchers also went through some of their latest publications. So far, the consortium members have published more than ten publications in peer-reviewed journals and have several in preprint. This is a remarkable achievement, considering that the project has been ongoing for about six months.

Samuel Beaulieu, the first author of the study, explains, “During my postdoc with Prof. Ralph Ernstorfer, I started to investigate the electronic structure of 2D materials using angle-resolved photoemission spectroscopy. I had the intuition that measuring the modulation of the photoemission intensity upon a specific crystal rotation could give us insight beyond the band structure”.

Using multidimensional photoemission spectroscopy

Angle-resolved photoemission spectroscopy (ARPES) is an experimental technique that allows measuring the momentum-resolved energy bands in crystalline solids. In this method, the electrons inside a solid absorb a photon with larger energy than the material’s work function and escape into the vacuum. A key aspect of this technique is that the energy- and momentum-dependence of the photoemission signal is proportional to the single-particle spectral function, giving key information about the many-body interactions inside the material.

In addition to being sensitive to the spectral function, the ARPES signal is modulated by the so-called matrix element effects, which encode information about the orbitals forming the energy bands. However, being a complex quantity, extracting information about orbitals from matrix element effects is not a trivial task.

Novel Techniques and Findings in Orbital Texture

First, the team used extreme ultraviolet angle-resolved photoemission spectroscopy, allowing us to access 3D photoemission intensities, resolved in energy and both momentum components of the electrons. In addition, they measured the photoemission intensity modulation upon sample rotation – a procedure that they recently developed- which allowed them to disentangle signatures of the orbital texture of a layered 2D metal (1T-TiTe2).

Then, to strengthen the robustness of the results, they compared the experimental measurements with the theoretical calculations performed by two theory research groups, which used two complementary approaches. The synergy between the novel experimental approach and these state-of-the-art theoretical calculations allowed linking the orbital texture of the material and the measured angle-resolved photoemission intensity modulation upon sample rotation.

The results represent a significant step towards moving from the typical band structure mapping to accessing the electronic wave function and the orbital texture of solids. In the future, this methodology could be used to investigate the ultrafast non-equilibrium modification of the orbital texture upon photoexciting materials using ultrashort light flashes.

“Our discovery could be used to generate very precise knowledge about the non-equilibrium behavior of nature, specifically quantum materials, upon absorption of light. Because light-matter interaction governs a great number of devices in our everyday life, who knows, maybe our discovery could one day have an impact on everyday life”, comments Beaulieu.

Cited article: Beaulieu, S., Schüler, M., Schusser, J. et al. Unveiling the orbital texture of 1T-TiTe2 using intrinsic linear dichroism in multidimensional photoemission spectroscopynpj Quantum Mater. 6, 93 (2021). https://doi.org/10.1038/s41535-021-00398-3

Intertwining quantum and particle physics

An international team of theoretical researchers provides a thorough overview of quantum physics and its introduction to particle physics.

Advancements in Quantum Simulation: Exploring Many-Body Phenomena

In recent decades, researchers have made amazing progress in isolating and manipulating individual quantum systems and studying quantum many-body phenomena in depth, achieving outstanding results and achievements in the field.

The Significance of Quantum Simulators

Quantum simulators, one of the pillars of quantum technologies, constitute a specific branch of quantum computing. While quantum computing deals with more generalized computing processing problems, quantum simulators tend to tackle specific problems to find particular solutions.

Exploring Complex Quantum Systems

Moreover, quantum simulators now offer the possibility of gathering information to understand and simulate many-body systems in condensed matter physics and even high-energy physics. Furthermore, by learning about complex quantum systems that are either inaccessible to experiments or cannot be approached using standard analytical or numerical methods, quantum simulators have opened new avenues of exploration. To study these systems, simulators use superconducting circuits, ultracold atoms, trapped ions, Rydberg atoms, and photonic systems, among others, to mimic these systems and understand, describe, and model them.

A Collaborative Endeavor: Quantum Simulations of Lattice Gauge Theory

In a recent review paper published in Philosophical Transactions A, a team of researchers from ICFO, Ludwig Maximilians University, Universidad Complutense de Madrid, Jagiellonian University, Adam Mickiewicz University, Swansea University, Universität Heidelberg, Johannes Gutenberg-Universität, Vilnius University, Capital Normal University, Forschungszentrum Jülich, University of Cologne, UAM/CSIC, ICCUB-University of Barcelona, SISSA, University of Innsbruck, IQOQI, and the Hebrew University of Jerusalem has collaborated to provide an overview of quantum simulations of lattice gauge theory. They aim to enrich the understanding of quantum many-body physics in general and delve into the world of particle and nuclear physics in particular, showing the state-of-the-art in these fields and future perspectives for applications.

Novel Approaches in Lattice Field Theories

More importantly, the researchers introduce a novel approach to lattice field theories by taking the most commonly used theoretical models in gauge theory and replacing their fermionic matter (electrons, protons, neutrons, etc.) with bosonic matter (photons, mesons, etc.) since theorists have realized that these latter elements are more accessible and easier to manipulate for experimentalists.

Recent Advances and Future Directions

Moreover, within the paper, they highlight recent achievements in physics by reviewing the bosonic model of Schwinger. Additionally, they delve into how ultra-cold atoms can explore interesting strongly correlated phenomena related to condensed matter and high-energy physics. Furthermore, they also focus on recent advances in the field of quantum simulators and the different platforms used in tabletop experiments. These platforms include trapped ions, ultracold atoms, or superconducting qubits, allowing the study of isolated many-particle dynamics in real-time. Moreover, they emphasize measuring higher-order correlations and entanglement as key elements in understanding these systems.

As ICREA Prof. at ICFO Maciej Lewenstein points out,

“By employing atomic systems such as ultracold atoms in optical lattices, an enormous range of paradigmatic models from condensed-matter and high-energy physics are being currently studied using table-top experiments. This is turning Feynman’s idea of a quantum simulator into a reality”.

Cited article: Aidelsburger Monika, Barbiero Luca, Bermudez Alejandro, Chanda Titas, Dauphin Alexandre, González-Cuadra Daniel, Grzybowski Przemysław R., Hands Simon, Jendrzejewski Fred, Jünemann Johannes, Juzeliūnas Gediminas, Kasper Valentin, Piga Angelo, Ran Shi-Ju, Rizzi Matteo, Sierra Germán, Tagliacozzo Luca, Tirrito Emanuele, Zache Torsten V., Zakrzewski Jakub, Zohar Erez and Lewenstein Maciej. Cold atoms meet lattice gauge theory 2021, Phil. Trans. R. Soc. A. 380: 2021006420210064

In a study recently published in Communications Chemistry, researchers from ICFO and partners of OPTOlogic report on a newly-developed machine learning algorithm for LIED to extract the three-dimensional structure of large and complex molecules.

Revolutionary Discovery: Visualizing Molecular Transformation

Until very recently, the very idea of witnessing how molecules break or transform during chemical reactions was unfathomable. However, in 2016, researchers from ICFO achieved a breakthrough by developing mid-IR-driven laser-induced electron diffraction (LIED) with kinematic coincidence detection. This groundbreaking technique enabled them to image the position of each atom within a single molecule using one of its own electrons. The remarkable picometer spatial and attosecond temporal resolution achieved through LIED allowed them to actually image and track the molecular bond breakup in acetylene (C2H2) a mere nine femtoseconds after its ionization, a method they aptly coined as the “molecular selfie”.

Application of LIED to Small Molecules: A Glimpse into the Molecular World

Initially, applying the LIED technique to capture snapshots of small gas-phase molecules proved to be an immensely powerful tool for understanding the intricate interactions of molecules, revealing how they react, change, break, and bend. Nevertheless, extending this technique to more complex molecular structures posed a significant challenge. As the size of the molecule increases, so does the difficulty of structural retrieval. Consequently, it becomes necessary to calculate thousands of molecular configurations for all possible orientations, a task that could take an impractical amount of time.

In a recent study published in Chemistry Communications, ICFO researcher Xinyao LiuKasra Amini, Aurelien SanchezBlanca Belsa, Tobias Steinle, led by led by ICREA Professor at ICFO Jens Biegert, report on a solution to this problem with a newly-developed machine learning algorithm for LIED to extract the three-dimensional structure of large and complex molecules in their experiment, the team of researchers developed a machine learning model and combined it with a Convolutional Neural Network (CNN) algorithm which, according to the researchers, is “well suited for problems in image recognitions to identified subtle features from an image at a different level of complexity similar to a human brain”. Using the CNN-ML framework, the pre-calculated database of configurations could be drastically reduced to unambiguously identify a complex chiral molecular structure such as the Fenchone molecule.

Importancia del Avance: Determinación Eficiente de Estructuras Moleculares 3D

This result is of major importance because being able to calculate the 3D molecular structure of complex molecules with the sufficient structural resolution has been, so far, a very difficult challenge to overcome. This study is a major step forward in this field, where the combination of LIED, machine learning and CNN network, have not only shown that they can predict and determine the structure of these large molecules but also do it within a completely reasonable computing processing time.


Cited article:  A. Sanchez, K. Amini, S.-J. Wang, T. Steinle, B. Belsa, J. Danek, A. T. Le, X. Liu, R. Moshammer, T. Pfeifer, M. Richter, J. Ullrich, S. Gräfe, C. D. Lin & J. Biegert. Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction Communications Chemistry volume 12, Article number: 1520 (2021).

anomalous diffusion analysis

The study analyzes the results of a community effort and determines that machine learning greatly improves the estimation of the properties of diffusing particles.

Extending Brownian Motion and Connecting to Complex Systems

Since Albert Einstein provided a theoretical foundation for Robert Brown’s observation of the erratic or unpredictable movement of microscopic particles suspended within pollen grains, researchers have uncovered significant new findings that deviate quite a bit from the laws of Brownian motion in a variety of animate and inanimate systems, from biology to the stock market.

Anomalous diffusion, as scientists call it, extends the concept of Brownian motion and connects to disordered systems, non-equilibrium phenomena, flows of energy and information, and transport in living systems.

Machine Learning Revolutionizes Anomalous Diffusion Analysis: Real-World Tools Evaluated

Researchers have developed several methods for detecting the occurrence of anomalous diffusion using classical statistics. However, in the last years, the booming of machine learning has boosted the development of data-based methods to characterize anomalous diffusion from single trajectories, providing more refined tools for this problem.

Now, a group of scientists led by researchers from the University of Vic – Central University of Catalunya (Uvic-UCC) together with Optologic researcher Maciej Lewenstein in collaboration with colleagues from ICFO, the University of Gothenburg, the University of Potsdam, and the Universitat Politècnica de València, has provided the first assessment of conventional and novel methods for quantifying anomalous diffusion in a variety of realistic conditions through a community-based effort. The results of the assessment have been recently published in Nature Communications.

AnDi Challenge Spurs Research on Anomalous Diffusion

During the past year, the researchers launched an open competition to benchmark existing methods and to spur the invention of new approaches. The Anomalous Diffusion (AnDi) Challenge brought together a vibrating and multidisciplinary community of scientists working on this problem, involving more than 30 participants from 22 institutions and 11 countries. Ultimately, the analysis of the results obtained on a reference dataset provided an objective assessment of the performance of methods to characterize anomalous diffusion from single trajectories for three specific tasks: anomalous exponent inference, model classification, and trajectory segmentation.

In conclusion, this research not only definitively contributes to the definition of a diverse palette of tools and measures, but it also has the potential for these tools to become standard methods for the analysis of trajectories across a wide range of experiments, from the intricacies of atomic physics to the complexities of ecology. Furthermore, the outcome of this study reinforces the fundamental importance of community-based efforts in the pursuit of scientific advancement. Overall, this collaborative approach is instrumental in fostering progress and innovation within the scientific community.


Cited article: Muñoz-Gil et al. Objective comparison of methods to decode anomalous diffusion. Nature Communications on October 29, 2021. doi: 10.1038/s41467-021-26320-w