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Recent Advances in Computer-aided X-ray Spectroscopy
17 June 2024 @ 2:00 pm - 20 June 2024 @ 5:00 pm

Recent Advances in Computer-aided X-ray Spectroscopy
Motivation and overview
X-ray spectroscopic techniques, such as X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS), as well as different related techniques, have been instrumental in improving our understanding of the structure of complex materials. However, direct interpretation of experimental X-ray spectra is often hindered by overlapping signatures, e.g., two different atomic environments can contribute in the same region of a material’s spectrum, making it impossible to tell them apart. At the same time, experimentalists often rely on simplified theoretical references to interpret their spectra. For these reasons, simulations have always had an important role in interpretation of X-ray spectra since electronic-structure-based computations of core-level excitation energies became practical a couple of decades ago. Still, many challenges remain regarding the accuracy and cost of these computations, and how to reliably combine them with experiment. The field has seen rapid growth and development in recent years, due to fundamental and methodological development (e.g., the development of low-scaling algorithms for core-level spectroscopy) as well as the introduction of machine-learning techniques which are opening up avenues that were not previously obvious, both in terms of speeding up the computational predictions and integrating simulations and experiments.
About this workshop
This workshop aims to get the community of computational X-ray spectroscopy together, and discuss recent advances, outstanding challenges, and the directions in which the field will be developing in the near and medium future. In particular, the workshop will cover advances in 1) highly accurate electronic structure techniques, 2) methodologies for high-throughput spectra generation and materials screening, 3) machine learning to speed up X-ray spectra predictions, 4) machine learning to aid in the interpretation of experimental spectra, 5) structure inference from spectra, 6) novel techniques combining experimental and simulated spectra, 7) applications to specific materials and molecules.
While the event is focused on computational approaches, one of the aspects we want to highlight are the developments combining experiment and simulation, and we want to hear from experimentalists what are the outstanding challenges and how they understand the role of computations in aiding in the interpretation of experimental results. For this reason we have included experimental experts in the roster of proposed speakers below.
Invited Speakers
- Annika Bande (Hannover University & HZ Berlin, Germany)
- Maria Chan (Argonne National Lab, US)
- Dorothea Golze (TU Dresden, Germany)
- Deyu Lu (Brookhaven National Lab, US)
- Reinhard Maurer (University of Warwick, UK)
- Mounir Mensi (EPFL, Switzerland)
- Robert Palgrave (UCL, UK)
- Paavo Penttilä (Aalto University, Finland)
- Anna Regoutz (UCL, UK)
- Sami Sainio (Aalto/SLAC)
Venue
The conference will take place in the main campus of Aalto University, in the Helsinki metropolitan area. The venue is the Aalto University’s School of Chemical Engineering’s main building, Kemistintie 1, Espoo, 02150 Finland.
Aalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”, “Aalto-yliopisto” and “Otaranta” stops, from west to east). Please visit the website of HSL, the company operating the public transport system in the Helsinki metro area. This includes buses, the metro, trains, downtown trams, the light rail, and some municipal ferry services (e.g., to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone.
The Aalto University campus can be reached from Helsinki airport, e.g., by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g., if you are in a hurry to reach the airport).
Important information about disruptions to the Metro service during Summer 2024
There are ongoing renovation works during the Summer months of 2024 that will impact Metro services. The most important disruptions are:
- Closing of the Helsinki Central Railway Station Metro station during 3 June – 1 September 2024. While the Central Railway Station will keep operating regular train services (both short and long distance), travelers will not be able to transfer to the Metro line at this station. The westbound Metro services will operate from Kamppi station, which will be the East terminus of the Metro line during this time. Travelers wishing to go to Aalto University with the Metro should thus board at Kamppi Metro station or any other station west of Kamppi (e.g., Ruoholahti). Do not board the Metro line at any station east of the Central Railway Station, as those Metro trains are only eastbound and do not go to Aalto University. If you are arriving in the Central Railway Station by regular rail service, e.g., with the train from the ariport, you can either walk to Kamppi (5-10 minute walk) or use tram lines 9 or 9B – it is probably easiest to walk and enjoy Helsinki city center. More info here.
- Tietotie exit of the Aalto University Metro station is closed starting 3 June for about 5 weeks. The Aalto University Metro station has two exits/entrances: Tietotie and Otaniementie. The exit closest to the conference venue, Otaniementie, will remain open during the conference. Thus, this disruption should have very little impact on RACXS participants. Read more here.
- Mellunmäki Metro station closed during 3 June – 8 September. This only affects public transit in the East Helsinki region and should not affect the vast majority of RACXS participants. If you want to read more about this, click here.
Schedule and program
Some of the speakers agreed to share their talks publicly.
We will start in the afternoon (~2pm) of Monday 17 June (so that participants from Europe can travel in the morning) and end with a full day on Thursday 20 June. This is the detailed program of the workshop.
Monday 17 June | Tuesday 18 June | Wednesday 19 June | Thursday 20 June | ||
9:30 | Mounir Mensi (invited): “Dealing with the Surjective Nature of XPS” |
Reinhard Maurer (invited): “X-ray spectroscopic signatures of chemical bonding and dynamics at metal-organic interfaces” |
Maria Chan (invited): “Data-driven capture and analysis of core-level spectra” |
||
10:10 | Javier Heras-Domingo (contributed): “Unlocking the Potential of EXAFS: Machine Learning Approaches for Spectroscopic Data” |
Dylan Morgan (contributed): “Using Orbital-Constrained DFT to Simulate Surface Spectroscopy with Relativistic Corrections” |
Aneta Gójska (contributed): “The K-X-ray intensity ratios as a tool of examination and thickness measurements of coating layers” |
||
10:30 | Coffee break | ||||
11:00 | Sami Sainio (invited): “Interpretation of experimental spectra and some related pitfalls” |
Deyu Lu (invited): “Data-driven X-ray absorption spectral analysis: theory, workflow, database and machine learning” |
Anna Regoutz (invited): “Recent developments in Hard X-ray Photoelectron Spectroscopy and Combination with Theoretical Approaches” |
||
11:40 | Sam Hall (contributed): “X-ray Absorption Spectra Prediction of Extended Graphene Oxide Nanoflakes using Graph Neural Networks” |
Bo Zhao (contributed): “Automated Mössbauer spectroscopy” |
Michael Walter (contributed): “Predicting x-ray absorption and photoemission spectra on the absolute energy scale” |
||
12:00 | Lunch at Maukas | Lunch at Maukas | Lunch at conference venue | ||
13:30 | Robert Palgrave (invited): “Quantitative Simulation of XPS Valence Band Spectra from DFT” |
Annika Bande (invited): “Prediction AND INTERPRETATION of XAS Spectra using Graph Neural Networks” |
Conor Rankine (contributed): “Teaching Core-Hole Spectroscopy to a Deep Neural Network” |
||
14:00 | Welcome to participants at Kemistintie 1 (coffee served) | 13:50 | Thomas Pope (contributed): “Refining the Syllabus: Can Physically Motivated Descriptors Improve Predictions” |
||
14:10 | Lena Bäuml (contributed): “Following the Coupled Nuclear and Electron Dynamics of Chlorophyll with XMS-CASPT2 X-Ray Absorption Spectra” |
Navanthara Karippara Jayadev (contributed): “Insights to the Auger decay in benzene” |
Bibek Samal (contributed): “A Parameter-Free Approach for Modeling X-ray Emission and Photoelectron Spectroscopy” |
||
14:30 | Dorothea Golze (invited): “Accurate prediction of core-level spectra with GW for complex materials” |
14:30 | Coffee break | ||
15:10 | Paavo Penttilä (invited): “Upgrading X-ray scattering analysis of wood through modeling and machine learning” |
15:00 | Xing Wang (tutorial): “Streamlining Core-Level Spectroscopy Calculations with AiiDAlab Quantum ESPRESSO App” |
Tigany Zarrouk (tutorial): “TurboGAP : Machine-Learned Potential Atomistics with Experimental Observable Prediction/Optimization” |
|
15:50 – 17:00 | Mingling (snacks & refreshments) | 16:00 – 17:30 | Poster session (snacks & refreshments) | ||
19:00 – 21:00 | Dinner at Restaurant Fat Lizard Otaniemi |
Participants
Abdurrahman | Adhyatma | University of Turku | abadhy@utu.fi |
Annika | Bande | Hannover Univeristy and Helmholtz-Zentrum Berlin | |
Lena | Bäuml | Ludwig Maximilian University of Munich | |
Prajna | Bhatt | UCL | |
Miguel | Caro | Aalto University | miguel.caro@aalto.fi |
Maria | Chan | Argonne National Laboratory | mchan@anl.gov |
Prathibha | Chandrashekhar | Uppsala University | prathibha.chandrashekhar@physics.uu.se |
Carlos | Corral-Casas | Imperial College London | c.corral-casas@imperial.ac.uk |
Mandira | Das | University of Turku | mandda@utu.fi |
Dhilan | Devadasan | Thermo Fisher Scientific | dhilan.devadasan@thermofisher.com |
Andrea Filippo | Di Feo | LUT University | andrea.di.feo@lut.fi |
Aneta | Gójska | National Centre for Nuclear Studies | aneta.gojska@ncbj.gov.pl |
Dorothea | Golze | TU Dresden | dorothea.golze@tu-dresden.de |
Sam | Hall | Helmholtz-Zentrum Berlin | samuel.hall@helmholtz-berlin.de |
Javier | Heras Domingo | ICIQ | jheras@iciq.es |
Rina | Ibragimova | Aalto University | rina.ibragimova@aalto.fi |
Nayanthara | K. Jayadev | University of Southern California | karippar@usc.edu |
Jiahui | Kang | Aalto Universtiy | jiahui.kang@aalto.fi |
Jannis | Kockläuner | TU Dresden | jannis.kocklaeuner@mailbox.tu-dresden.de |
Alisher | Kumarov | LUT | alisher.kumarov@lut.fi |
Deyu | Lu | Brookhaven National Laboratory | dlu@bnl.gov |
Reinhard | Maurer | University of Warwick | |
Mounir | Mensi | EPFL – Switzerland | mounir.mensi@epfl.ch |
Clelia | Middleton | Newcastle University | |
Dylan | Morgan | University of Warwick | dylan.morgan@warwick.ac.uk |
Holger | Neupert | CERN | Holger.Neupert@cern.ch |
Robert | Palgrave | UCL | r.palgrave@ucl.ac.uk |
Paavo | Penttilä | Aalto University | |
Thomas | Pope | Newcastle University | thomas.pope2@newcastle.ac.uk |
Paulina | Prslja | Aalto university | paulina.prslja@aalto.fi |
Ramesh | Raju | Aalto University | ramesh.raju@aalto.fi |
Conor | Rankine | University of York | |
Anna | Regoutz | University College London | |
Sami | Sainio | Aalto/SLAC | |
Bibek | Samal | Tata Institute of Fundamental Research | bibeksamal8@gmail.com |
Ari Paavo | Seitsonen | École Normale Supérieure | Ari.P.Seitsonen@iki.fi |
Torsten | Staab | University Würzburg – LCTM | torsten.staab@uni-wuerzburg.de |
Milica | Todorovic | University of Turku | |
Krystian | Trela | National Centre for Nuclear Studies | krystian.trela@ncbj.gov.pl |
Ryan | Trevorah | University of Helsinki | ryan.trevorah@helsinki.fi |
Wang | Paul Scherrer Institute | xing.wang@psi.ch | |
Yanzhou | Wang | Aaalto University | yanzhou.wang@aalto.fi |
Michael | Walter | University of Freiburg | Michael.Walter@fmf.uni-freiburg.de |
Yerkezhan | Yerkinbekova | LUT University | yerkezhan.yerkinbekova@lut.fi |
Tigany | Zarrouk | Aalto University | tigany.zarrouk@aalto.fi |
Bo | Zhao | TU Darmstadt | bo.zhao@tmm.tu-darmstadt.de |
Registration
The registration closed on 5 April 2024. If you applied, you should have already been notified with a decision regarding your application.
Organizers
Scientific organizing committee
- Miguel Caro, Aalto University (Finland)
- Patrick Rinke, Aalto University (Finland)
- Tigany Zarrouk, Aalto University (Finland)
Practical matters
- Dora Javor, Aalto University (Finland)
Affiliations
This workshop is organized by OCAMM and affiliated to the Finnish Synchrotron Radiation User Organisation (FSRUO).
Sponsors
In addition to organization support by OCAMM, the Recent Advances in Computer-aided X-ray Spectroscopy conference is financially supported by the Psi-K network, the Finnish CECAM node, the Aalto University Deparment of Chemistry and Materials Science, and the Aalto Science Institute.