Projects – NCCR MUST

Name PIProject titleAbstractPublications
GrazianoAmatiJeremy Richardson, ETHZImprovements in the simulation of nonadiabatic quantum dynamics
In the group of Prof. Richardson in ETH we are interested in mapping techniques, aimed at recasting hard quantum-mechanical problems onto classical systems which can be studied via computational methods. My postdoctoral project focuses on the development and test of mapping approaches to tackle the dynamics of electronic systems coupled to a condensed-phase nuclear environment. I am currently working on the development of a method suited to calculate nonadiabatic correlation functions in thermal equilibrium. Also, I am studying out-of-equilibrium nonadiabatic dynamics via the non-Markovian Mori-Nakajima-Zwanzig formalism.
UgoAndralJean-Pierre Wolf, UniGEHigh repetition rates investigation on energy deposition in air
The project aims at understanding the role of hydrodynamics in laser filamentation and its use for specific applications. Recent development in laser technology allowed both high peak powers and high average powers allowing this new paradigm of an interplay between hydrodynamics, Kerr effects and plasma generation. We will investigate energy deposition in air, through filamentation and rotational heating, for guiding high-voltage discharges over long distances. To achieve this goal several series of experiments will be conducted with a laser source at 1 kHz repetition rate and higher.
SimoneBiascoSteve Johnson, ETHZUltrafast 2D spectroscopy of Weyl semimetals with intense terahertz light
No summary
TreyDiulusJürg Osterwalder, UZHPhotoinduced charge transfer dynamics at h-BN covered Cu and Cu2O surfaces
Cuprous oxide (Cu2O) is a promising photocathode for the hydrogen evolution reaction due to its large bandgap and cheap cost. To increase the corrosion resistance of Cu2O cathodes under photoelectrochemical cell conditions, hexagonal boron nitride (h-BN) can be deposited on the surface. Due to weak interactions between h-BN and Cu2O, confined reactions can occur underneath h-BN and be potentially enhanced by the nano-confinement effect. We have synthesized a h-BN/Cu2O heterostructure via intercalation and oxidation of h-BN/Cu(111) and are investigating the system structure using photoemission spectroscopy and diffraction, x-ray absorption, and scanning tunneling microscopy. Further characterization of the electron dynamics upon photoexcitation using time-resolved two-photon photoemission is underway. The goal is to obtain a molecular-level understanding of interactions within the h-BN/Cu2O/Cu(111) model catalyst system.
  • Diulus, J.T., Tobler, B., Osterwalder, J., and Novotny, Z. (2021). Thermal oxidation of Ru(0001) to RuO2(110) studied with ambient pressure x-ray photoelectron spectroscopy. J Phys D: Appl Phys 54, 244001. (10.1088/1361-6463/abedfd)
MartaDuchiPeter Hamm, UZHSingle Shot two-dimensional Raman Terahertz Spectroscopy of Ionic Liquids
Single-shot terahertz detection will be combined with two-dimensional Raman-terahertz spectroscopy for the direct observation of transiently formed local structures of various solvents. The novel 2D Raman-terahertz setup will reduce the data acquisition time from many days to a few hours. Moreover, the combination of finely made echelons, high repetition rate laser, fast scanning and 100 kHz camera is expected to improve the signal-to-noise significantly. After implementing and optimising the setup, the new challenge would be to study the microscopic structure of various solvents, particularly hydrogen-bonded ionic liquids, for direct observation of the heterogeneity of their local network.
SugataGoswamiMarkus Meuwly, UniBAQuantitative Studies of Fast Reactions Relevant to Atmospheric Processes and Combustion from Molecular Simulations and Machine Learning
Reaction rates, distributions and cross-sections for atmospheric, hypersonic and combustion reactions are calculated from classical and quantum simulations as experimental approaches are limited at high temperatures (T ~ 20000 K). For this, reproducing kernel and neural network –(NN) based representations of high-level electronic structure calculations are used to investigate the dynamics for various channels of HONO and CHN2 decomposition. The ground and excited state potential energy surfaces are calculated at the multireference configuration interaction level of theory. These surfaces will be used for the dynamical simulations which are in turn used as the inputs for more coarse-grained investigations.
DenisJelovinaHans Jakob Wörner, ETHZTheory of attosecond dynamics in liquids
  • Jelovina, D., Scrinzi, A., Wörner, H.J., and Schild, A. (2021). Nonlocal mechanisms of attosecond interferometry in three-dimensional systems. J Phys Photon 3. (10.1088/2515-7647/abcd84)
  • Jordan, I., Huppert, M., Rattenbacher, D., Peper, M., Jelovina, D., Perry, C., von Conta, A., Schild, A., and Wörner, H.J. (2020). Attosecond spectroscopy of liquid water. Science 369, 974. (10.1126/science.abb0979)
VictoriaKabanovaChristoph Bostedt, EPFLElectronic to nuclear relaxation processes in nanoparticles followed with ultrafast X-ray scattering
The project is aimed at investigating the pathway of strong electronic excitations in core-shell nanoparticles. Light-induced non-thermal phase transitions are studied on the nanometer length and femtosecond time scale by X-ray pump-probe wide-angle scattering at Alvra end station of the SwissFEL, PSI. An aerodynamic lens injector is used to deliver single nanoparticles into the X-ray focus. After adapting the injector for use at Alvra with core-shell nanoparticles we will observe and characterise the light-induced structural dynamics in these nanoparticles.
Bong JooKangThomas Feurer, UniBEEnhanced nonlinear THz light-matter interactions
The aim of the proposed research is to enhance and control light-matter interaction in the terahertz (THz) regime, specifically ultrafast nonlinear properties of hybrid materials and structures. This research must be based on a thorough understanding of the mechanisms behind the nonlinear properties of the different novel materials in the THz frequency regime. Amongst other aspects, I am particularly interested in exploiting the different phases of organic molecules and perovskites. The outcome of research leads to new ultrafast devices and will contribute to the tremendous growth of THz nonlinear photonics and further our understanding thereof.
ArtemiosKarvounisRachel Grange, ETHZEnhanced nonlinear photorefractive switching in nanostructured films and nanomaterials
The photorefractive effect in non-centrosymmetric materials is a well-established method to dynamically control the wavefront of a light beam with another beam of light, however it remains slow and requires large optical power. Nanostructured thin films and nanoparticles offer a platform to reduce power demands of several nonlinear processes by harnessing subwavelength localized electromegnetic modes. This project merges for first time the photorefractive effect with resonant nanostructures in order to improve the speed and reduce the optical power demands.
  • Karvounis, A., Timpu, F., Vogler-Neuling, V.V., Savo, R., and Grange, R. (2020). Barium Titanate Nanostructures and Thin Films for Photonics. Adv Opt Mater 8. (10.1002/adom.202001249)
HugoMarrouxMajed Chergui, EPFLTime resolved photoelectron spectroscopy of aqueous DNA bases with extreme ultraviolet probe
  • Géneaux, R., Chang, H.-T., Schwartzberg, A.M., and Marroux, H.J.B. (2021). Source noise suppression in attosecond transient absorption spectroscopy by edge-pixel referencing. Opt Express 29, 951-960. (10.1364/OE.412117)
SergejNebUrsula Keller, ETHZAttosecond-Time-Resolved Solid State Photoemission
No summary
BrunoNicolauNatalie Banerji, UniBEIn-Situ Time Resolved Sum-Frequency Generation Spectroscopy of Organic Electrochemical Transitstors/Electrolyte Interfaces
No summary
  • Schweizer, T., Nicolau, B.G., Cavassin, P., Feurer, T., Banerji, N., and Rehault, J. (2020). High-resolution phase-sensitive sum frequency generation spectroscopy by time-domain ptychography. Opt Lett 45, 6082-6085. (10.1364/OL.403339)
KatrinOberhoferMajed Chergui, EPFLFemtosecond fluorescence and photoelectron spectroscopy investigation of the photodynamics of methylated DNA
Femtosecond fluorescence upconversion spectroscopy in the UV spectral range provides a powerful tool into the complex nature of ultrafast molecular processes in biomolecules. Hereby, epigenetic modifications of DNA are of particular interest because of their key role in gene regulation. Methylation of DNA nucleobases acts as an energy sink, this extends the excited-state lifetime and enables enhanced risk of UV-induced photodamage. Combination with time resolved photoelectron spectroscopy in aqueous solutions enables to construct a complete image of the excited state dynamics of methylated and partially methylated DNA oligonucleotides and strands.
MathiasSanderPaul Beaud, PSIInvestigation of terahertz acoustic strain waves by ultrafast optical pump-probe spectroscopy and femtosecond x-ray scattering techniques
  • Rouxel, J.R., Fainozzi, D., Mankowsky, R., Rösner, B., Seniutinas, G., Mincigrucci, R., Catalini, S., Foglia, L., Cucini, R., Döring, F., Kubec, A., Koch, F., Bencivenga, F., Haddad, A.A., Gessini, A., Maznev, A.A., Cirelli, C., Gerber, S., Pedrini, B., Mancini, G.F., Razzoli, E., Burian, M., Ueda, H., Pamfilidis, G., Ferrari, E., Deng, Y., Mozzanica, A., Johnson, P.J.M., Ozerov, D., Izzo, M.G., Bottari, C., Arrell, C., Divall, E.J., Zerdane, S., Sander, M., Knopp, G., Beaud, P., Lemke, H.T., Milne, C.J., David, C., Torre, R., Chergui, M., Nelson, K.A., Masciovecchio, C., Staub, U., Patthey, L., and Svetina, C. (2021). Hard X-ray transient grating spectroscopy on bismuth germanate. Nature Photon. (10.1038/s41566-021-00797-9)
RishiShivhareNatalie Banerji, UniBEUltrafast Terahertz (THz) spectroscopy and structural dynamics of 2D conducting polymers
The main goal of this project is to investigate the mechanism of charge carrier transport in two-dimensional (2D) conducting polymer films. Using time-domain terahertz (THz) spectroscopy and optical-pump-terahertz-probe (OPTP) spectroscopy we aim to study short-range charge carrier mobility in these materials. Secondly, to study the effect of polymorphism on charge transport, we plan to investigate the functional dependence of charge carrier mobility on phase transitions using temperature dependent THz spectroscopy. In the last phase of project, we will probe the structural dynamics in polymer films using ultrafast x-ray diffraction measurements.
KaiTöpferMarkus Meuwly, UniBAQuantitative Atomistic Simulations for Condensed-Phase Systems using Machine-Learning Energy Functions
My work is concerned with the accurate description of intermolecular electrostatic multipole interactions and potential energy functions for molecular dynamics simulations of condensed phase systems. I combine the latest developments of the (minimal) distributed charge model ((M)DCM) with the reproducing kernel Hilbert space (RKHS) model and aim to extend its applicability to fundamental chemical reactions and to tune the energy functions quality through morphing schemes. My implementation will be validated by comparing experimental with computed 2D-IR spectra of aqueous N-methyl-acetamide solutions and KSCN in water/acetamide eutectic mixtures and applied on recombination reactions of CO+O on water ice surfaces.
SvetlanaTsizinRuth Signorell, ETHZElectron scattering in molecular clusters and particles
The project aims to study electron dynamics in molecular clusters of growing size with angle resolved velocity map imaging of photoelectrons. This technique provides information on solvation effects in photoelectron spectra of molecular clusters.
HirokiUedaUrs Staub, PSIUltrafast spin dynamics in a room-temperature multiferroic revealed by resonant x-ray diffraction
The manipulation of magnetization is the most important principle for current data storage technologies. Therefore, the possibility of an ultrafast control of magnetism by using optical methods has created a recent major interest in the field of condensed matter physics. One novel way for ultrafast control is to utilize an electromagnon excitation, an electric-dipole active spin excitation that exists in magnetoelectric multiferroics. This project aims at clarifying spin dynamics at an electromagnon excitation in a multiferroic hexaferrite, which has exceptionally large resonator strength and therefore suggests large-amplitude spin precession, by time-resolved resonant x-ray diffraction.
  • Burian, M., Porer, M., Mardegan, J.R.L., Esposito, V., Parchenko, S., Burganov, B., Gurung, N., Ramakrishnan, M., Scagnoli, V., Ueda, H., Francoual, S., Fabrizi, F., Tanaka, Y., Togashi, T., Kubota, Y., Yabashi, M., Rossnagel, K., Johnson, S.L., and Staub, U. (2021). Structural involvement in the melting of the charge density wave in 1T−TiSe2. Phys Rev Research 3, 013128. (10.1103/PhysRevResearch.3.013128)
  • Misawa, R., H. Ueda, K. Kimura, Y. Tanaka and T. Kimura (2021). "Chirality and magnetic quadrupole order in Pb(TiO)Cu4(PO4)4 probed by interference scattering in resonant x-ray diffraction." Phys. Rev. B 103(17): 174409 (10.1103/PhysRevB.103.174409)
  • Ortiz Hernández, N., Parchenko, S., Mardegan, J.R.L., Porer, M., Schierle, E., Weschke, E., Ramakrishnan, M., Radovic, M., Heuver, J.A., Noheda, B., Daffé, N., Dreiser, J., Ueda, H., and Staub, U. (2021). Magnetic field dependent cycloidal rotation in pristine and Ge-doped CoCr2O4. Phys Rev B 103, 085123. (10.1103/PhysRevB.103.085123)
  • Rouxel, J.R., Fainozzi, D., Mankowsky, R., Rösner, B., Seniutinas, G., Mincigrucci, R., Catalini, S., Foglia, L., Cucini, R., Döring, F., Kubec, A., Koch, F., Bencivenga, F., Haddad, A.A., Gessini, A., Maznev, A.A., Cirelli, C., Gerber, S., Pedrini, B., Mancini, G.F., Razzoli, E., Burian, M., Ueda, H., Pamfilidis, G., Ferrari, E., Deng, Y., Mozzanica, A., Johnson, P.J.M., Ozerov, D., Izzo, M.G., Bottari, C., Arrell, C., Divall, E.J., Zerdane, S., Sander, M., Knopp, G., Beaud, P., Lemke, H.T., Milne, C.J., David, C., Torre, R., Chergui, M., Nelson, K.A., Masciovecchio, C., Staub, U., Patthey, L., and Svetina, C. (2021). Hard X-ray transient grating spectroscopy on bismuth germanate. Nature Photon. (10.1038/s41566-021-00797-9)
  • Ueda, H., Porer, M., Mardegan, J.R.L., Parchenko, S., Gurung, N., Fabrizi, F., Ramakrishnan, M., Boie, L., Neugebauer, M.J., Burganov, B., Burian, M., Johnson, S.L., Rossnagel, K., and Staub, U. (2021). Correlation between electronic and structural orders in 1T−TiSe2. Phys Rev Res 3, L022003. (10.1103/PhysRevResearch.3.L022003)
ChristopherWestRuth Signorell, ETHZElectron Dynamics in Water Droplets
This project aims to develop photoelectron imaging of size-selected liquid droplets as a method to study the ultrafast dynamics of electrons in solution by exploiting the characteristic optical properties of droplets, and to try and answer fundamental questions about low energy electron scattering in liquids, solutions and across interfaces. This is a novel and promising technique with the potential to access uniquely comprehensive information about the solvent environment that has been unobtainable previously.
  • Ban, L.R., West, C.W., Chasovskikh, E., Gartmann, T.E., Yoder, B.L., and Signorell, R. (2020). Below Band Gap Formation of Solvated Electrons in Neutral Water Clusters. J Phys Chem A 124, 7959-7965. (10.1021/acs.jpca.0c06935)