News

Unravelling the microscopic structure of materials

XPEC, a project led by Miguel Caro and Dorothea Golze, has been granted 12.5 million hours of computing time to pilot-test CSC's (IT Center for Science) new supercomputer facilities.
XPEC/picture: Dorothea Golze

XPEC will integrate together machine-learning data classification and high-dimensional regression with multilevel quantum chemistry methods (DFT and GW) to create the ultimate predictive tool for computational generation of X-ray spectra.

X-ray spectroscopy is a powerful tool to unravel the microscopic structure of materials, that is, how atoms are arranged at the nanoscale. This experimental technique would in principle allow us to precisely establish the nature of chemical bonding in functional materials and make the link between a material's atomic structure and its performance in real-life applications. This knowledge is of vital importance to optimize the new generation of materials needed for environmentally-friendly technologies, such as clean fuel production and sequestration of atmospheric CO2. Unfortunately, interpretation of X-ray spectra of complex materials is extremely challenging, since signals coming from different atomic environments overlap. The new computational approach developed within the XPEC project will provide an invaluable tool to predict X-ray spectra and interpret existing experimental results.

 

Picture: Dorothea Golze

  • Published:
  • Updated:
Share
URL copied!

Read more news

Games Now!
Research & Art Published:

Games Now! – Open lectures on game development

Games Now! is an open lecture series on the dominant topics and emerging trends in games.
Future Digital Mobility Management
Research & Art Published:

Do you drive a car in metropolitan area? Come and test how to make motoring routes smoother and safer.

During the autumn, an international Code the Streets pilot will be implemented in metropolitan area, where motorists will be offered alternative driving routes with a navigator. We are now looking for testers for the navigation app who have an Android phone.
Ths picture shows Assistant Professor Ciprian Domnisoru and Professor, Nobel Laureate David Card.
Research & Art Published:

Research co-operation with a Nobel Laureate

According to Assistant Professor Ciprian Domnisoru, David Card is a meticulous, hard-working, kind, and fun co-author who often uses a Finnish painting as his Zoom background.
Speaker photos of How to win with platform strategy with Tero Ojanperä, Bengt Holmström, Timo Vuori, Maija Hovila, Matias Järnefelt, Michael Tushman
Research & Art Published:

Recording and Q&A now available from the Platform Strategy Seminar 5 October, 2021

The Aalto University seminar "How to Win with Platform Strategy" with top experts from MIT, Harvard, Aalto University, and industry took place on 5 October, 2021 both online and onsite at Aalto campus in Espoo. On this page you can find the recording of the event and Q&A.