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DTSTART;TZID=Europe/Moscow:20240617T140000
DTEND;TZID=Europe/Moscow:20240620T170000
DTSTAMP:20260422T203704
CREATED:20231218T122555Z
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SUMMARY:Recent Advances in Computer-aided X-ray Spectroscopy
DESCRIPTION:Recent Advances in Computer-aided X-ray Spectroscopy\n \nMotivation and overview\nX-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. \nAbout this workshop\nThis 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. \nWhile 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. \nInvited Speakers\n\nAnnika Bande (Hannover University & HZ Berlin\, Germany)\nMaria Chan (Argonne National Lab\, US)\nDorothea Golze (TU Dresden\, Germany)\nDeyu Lu (Brookhaven National Lab\, US)\nReinhard Maurer (University of Warwick\, UK)\nMounir Mensi (EPFL\, Switzerland)\nRobert Palgrave (UCL\, UK)\nPaavo Penttilä (Aalto University\, Finland)\nAnna Regoutz (UCL\, UK)\nSami Sainio (Aalto/SLAC)\n\nVenue\nThe 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. \nAalto 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. \nThe 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). \nImportant information about disruptions to the Metro service during Summer 2024\nThere are ongoing renovation works during the Summer months of 2024 that will impact Metro services. The most important disruptions are: \n\nClosing 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.\nTietotie 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.\nMellunmäki 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.\n\nSchedule and program\nSome of the speakers agreed to share their talks publicly. \nWe 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. \n\n\n\n\nMonday 17 June\n\nTuesday 18 June\nWednesday 19 June\nThursday 20 June\n\n\n\n9:30\nMounir Mensi (invited):\n“Dealing with the Surjective Nature of XPS”\nReinhard Maurer (invited):\n“X-ray spectroscopic signatures of chemical bonding and dynamics at metal-organic interfaces”\nMaria Chan (invited):\n“Data-driven capture and analysis of core-level spectra”\n\n\n10:10\nJavier Heras-Domingo (contributed):\n“Unlocking the Potential of EXAFS: Machine Learning Approaches for Spectroscopic Data”\nDylan Morgan (contributed):\n“Using Orbital-Constrained DFT to Simulate Surface Spectroscopy with Relativistic Corrections”\nAneta Gójska (contributed):\n“The K-X-ray intensity ratios as a tool of examination and thickness measurements of coating layers”\n\n\n10:30\nCoffee break\n\n\n11:00\nSami Sainio (invited):\n“Interpretation of experimental spectra and some related pitfalls”\nDeyu Lu (invited):\n“Data-driven X-ray absorption spectral analysis: theory\, workflow\, database and machine learning”\nAnna Regoutz (invited):\n“Recent developments in Hard X-ray Photoelectron Spectroscopy and Combination with Theoretical Approaches”\n\n\n11:40\nSam Hall (contributed):\n“X-ray Absorption Spectra Prediction of Extended Graphene Oxide Nanoflakes using Graph Neural Networks”\nBo Zhao (contributed):\n“Automated Mössbauer spectroscopy”\nMichael Walter (contributed):\n“Predicting x-ray absorption and photoemission spectra on the absolute energy scale”\n\n\n12:00\nLunch at Maukas\nLunch at Maukas\nLunch at conference venue\n\n\n13:30\nRobert Palgrave (invited):\n“Quantitative Simulation of XPS Valence Band Spectra from DFT”\nAnnika Bande (invited):\n“Prediction AND INTERPRETATION of XAS Spectra using Graph Neural Networks”\nConor Rankine (contributed):\n“Teaching Core-Hole Spectroscopy to a Deep Neural Network”\n\n\n14:00\nWelcome to participants at Kemistintie 1 (coffee served)\n13:50\nThomas Pope (contributed):\n“Refining the Syllabus: Can Physically Motivated Descriptors Improve Predictions”\n\n\n14:10\nLena Bäuml (contributed):\n“Following the Coupled Nuclear and Electron Dynamics of Chlorophyll with XMS-CASPT2 X-Ray Absorption Spectra”\nNavanthara Karippara Jayadev (contributed):\n“Insights to the Auger decay in benzene”\nBibek Samal (contributed):\n“A Parameter-Free Approach for Modeling X-ray Emission and Photoelectron Spectroscopy”\n\n\n14:30\nDorothea Golze (invited):\n“Accurate prediction of core-level spectra with GW for complex materials”\n14:30\nCoffee break\n\n\n15:10\nPaavo Penttilä (invited):\n“Upgrading X-ray scattering analysis of wood through modeling and machine learning”\n15:00\nXing Wang (tutorial):\n“Streamlining Core-Level Spectroscopy Calculations with AiiDAlab Quantum ESPRESSO App”\nTigany Zarrouk (tutorial):\n“TurboGAP : Machine-Learned Potential Atomistics with Experimental Observable Prediction/Optimization”\n\n\n\n15:50 – 17:00\nMingling (snacks & refreshments)\n16:00 – 17:30\nPoster session (snacks & refreshments)\n\n\n\n\n\n\n\n19:00 – 21:00\n\nDinner at Restaurant Fat Lizard Otaniemi\n\n\n\n\nParticipants\n\n\n\nAbdurrahman\nAdhyatma\nUniversity of Turku\nabadhy@utu.fi\n\n\nAnnika\nBande\nHannover Univeristy and Helmholtz-Zentrum Berlin\n\n\n\nLena\nBäuml\nLudwig Maximilian University of Munich\n\n\n\nPrajna\nBhatt\nUCL\n\n\n\nMiguel\nCaro\nAalto University\nmiguel.caro@aalto.fi\n\n\nMaria\nChan\nArgonne National Laboratory\nmchan@anl.gov\n\n\nPrathibha\nChandrashekhar\nUppsala University\nprathibha.chandrashekhar@physics.uu.se\n\n\nCarlos\nCorral-Casas\nImperial College London\nc.corral-casas@imperial.ac.uk\n\n\nMandira\nDas\nUniversity of Turku\nmandda@utu.fi\n\n\nDhilan\nDevadasan\nThermo Fisher Scientific\ndhilan.devadasan@thermofisher.com\n\n\nAndrea Filippo\nDi Feo\nLUT University\nandrea.di.feo@lut.fi\n\n\nAneta\nGójska\nNational Centre for Nuclear Studies\naneta.gojska@ncbj.gov.pl\n\n\nDorothea\nGolze\nTU Dresden\ndorothea.golze@tu-dresden.de\n\n\nSam\nHall\nHelmholtz-Zentrum Berlin\nsamuel.hall@helmholtz-berlin.de\n\n\nJavier\nHeras Domingo\nICIQ\njheras@iciq.es\n\n\nRina\nIbragimova\nAalto University\nrina.ibragimova@aalto.fi\n\n\nNayanthara\nK. Jayadev\nUniversity of Southern California\nkarippar@usc.edu\n\n\nJiahui\nKang\nAalto Universtiy\njiahui.kang@aalto.fi\n\n\nJannis\nKockläuner\nTU Dresden\njannis.kocklaeuner@mailbox.tu-dresden.de\n\n\nAlisher\nKumarov\nLUT\nalisher.kumarov@lut.fi\n\n\nDeyu\nLu\nBrookhaven National Laboratory\ndlu@bnl.gov\n\n\nReinhard\nMaurer\nUniversity of Warwick\n\n\n\nMounir\nMensi\nEPFL – Switzerland\nmounir.mensi@epfl.ch\n\n\nClelia\nMiddleton\nNewcastle University\n\n\n\nDylan\nMorgan\nUniversity of Warwick\ndylan.morgan@warwick.ac.uk\n\n\nHolger\nNeupert\nCERN\nHolger.Neupert@cern.ch\n\n\nRobert\nPalgrave\nUCL\nr.palgrave@ucl.ac.uk\n\n\nPaavo\nPenttilä\nAalto University\n\n\n\nThomas\nPope\nNewcastle University\nthomas.pope2@newcastle.ac.uk\n\n\nPaulina\nPrslja\nAalto university\npaulina.prslja@aalto.fi\n\n\nRamesh\nRaju\nAalto University\nramesh.raju@aalto.fi\n\n\nConor\nRankine\nUniversity of York\n\n\n\nAnna\nRegoutz\nUniversity College London\n\n\n\nSami\nSainio\nAalto/SLAC\n\n\n\nBibek\nSamal\nTata Institute of Fundamental Research\nbibeksamal8@gmail.com\n\n\nAri Paavo\nSeitsonen\nÉcole Normale Supérieure\nAri.P.Seitsonen@iki.fi\n\n\nTorsten\nStaab\nUniversity Würzburg – LCTM\ntorsten.staab@uni-wuerzburg.de\n\n\nMilica\nTodorovic\nUniversity of Turku\n\n\n\nKrystian\nTrela\nNational Centre for Nuclear Studies\nkrystian.trela@ncbj.gov.pl\n\n\nRyan\nTrevorah\nUniversity of Helsinki\nryan.trevorah@helsinki.fi\n\n\nXing\nWang\nPaul Scherrer Institute\nxing.wang@psi.ch\n\n\nYanzhou\nWang\nAaalto University\nyanzhou.wang@aalto.fi\n\n\nMichael\nWalter\nUniversity of Freiburg\nMichael.Walter@fmf.uni-freiburg.de\n\n\nYerkezhan\nYerkinbekova\nLUT University\nyerkezhan.yerkinbekova@lut.fi\n\n\nTigany\nZarrouk\nAalto University\ntigany.zarrouk@aalto.fi\n\n\nBo\nZhao\nTU Darmstadt\nbo.zhao@tmm.tu-darmstadt.de\n\n\n\nRegistration\nThe registration closed on 5 April 2024. If you applied\, you should have already been notified with a decision regarding your application. \nOrganizers\nScientific organizing committee\n\nMiguel Caro\, Aalto University (Finland)\nPatrick Rinke\, Aalto University (Finland)\nTigany Zarrouk\, Aalto University (Finland)\n\nPractical matters\n\nDora Javor\, Aalto University (Finland)\n\nAffiliations\nThis workshop is organized by OCAMM and affiliated to the Finnish Synchrotron Radiation User Organisation (FSRUO). \n \nSponsors\nIn 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.
URL:https://ocamm.fi/event/recent-advances-in-computer-aided-x-ray-spectroscopy/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Conference
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2023/12/logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
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