Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize- for pioneering work in ultrafast lasers
MUST2022 Conference- a great success!
New scientific highlights- by MUST PIs Wörner, Chergui, and Richardson
FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”
Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science
New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science
International Day of Women and Girls in Science- SSPh asked female scientists about their experiences
New scientific highlight- by MUST PIs Milne, Standfuss and Schertler
EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL
Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021
Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis
NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules

On-the-Fly Ab Initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

August 20, 2020

EPFL researchers, working at the boundary between classical and quantum physics, have developed a method for quickly spotting molecules with particularly interesting electron properties.


In isolated atoms, the oscillations of electron density are regular, but in most polyatomic molecules, the oscillations quickly become damped. This process is known as decoherence. However, in some molecules the oscillations last longer before decoherence sets in. The EPFL researchers developed a method which captures the physical mechanism behind decoherence, which consequently enables them to identify molecules with long-lasting coherences. Their method could prove interesting in the development of new electron-based technology or studying in biomolecules. The findings were recently published in Physical Review Letters.

"Electron movement takes place extremely rapidly—on an attosecond scale—so it's very difficult to observe," says Nikolay Golubev, a post-doc at LCPT and the study's lead author. Furthermore, electron motion is strongly coupled to other processes in a molecule. This is why the research team incorporated additional piece of information into their study: the slower dynamics of the atomic nuclei and its influence on that of electrons. It was found that in most molecular structures the slow nuclear rearrangement damps the initially coherent oscillations of electrons and makes them disappear in a few femtoseconds.

See also: PhysOrg,
Reference: Golubev, N.V., Begušić, T., and Vaníček, J. (2020). On-the-Fly Ab Initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence. Phys. Rev. Lett. 125, 083001 (10.1103/PhysRevLett.125.083001)

NCCR MUST Office : ETHZ IQE/ULP-HPT H3 | Auguste-Piccard-Hof 1 | 8093 Zurich | E-Mail
The National Centres of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation