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VERSION:2.0
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METHOD:PUBLISH
BEGIN:VEVENT
DTSTAMP:20260522T022311Z
UID:https://www.mpsd.mpg.de/events/45334/1120422
DTSTART:20260414T081500Z
DTEND:20260414T100000Z
CLASS:PUBLIC
CREATED:20260408T133421Z
DESCRIPTION:Interfaces between different material phases or materials of di
 fferent chemical composition often define or allow tuning the properties o
 f a system of interest. An atomistic level of understanding such interface
 s provides an invaluable insight into the electronic properties and micros
 copic mechanisms that lead to interfacial reactions\, atomic restructuring
 \, and emergent electronic properties. In the first part of this seminar\,
  I will introduce several fundamental concepts of the methodology our grou
 p uses in its research\, such as the Born—Oppenheimer approximation for 
 the dynamics of nuclei and the notion of the first-principles potential en
 ergy surface\, the efficient and rigorous treatment of nuclear quantum eff
 ects via the imaginary-time path-integral formulation\, and the representa
 tion of first-principles electronic structure by machine learning models. 
 I will then discuss in more detail how one can connect to experiments by u
 sing such simulations\, in particular regarding the simulation of Raman sc
 attering signals. I will discuss our developments of first-principles simu
 lations of tip-enhanced Raman spectroscopy (TERS) images of molecular adso
 rbates on metal substrates. The results demonstrate that accurate simulati
 ons are capable of reproducing experimental measurements and serve as a po
 werful interpretative tool that allows us to shed light on the role of the
  metal substrate in shaping TERS images and discuss the underlying physics
 . To reach beyond the harmonic approximation\, we demonstrate that the met
 hods of molecular dynamics and machine learning can be seamlessly integrat
 ed into the TERS simulations and enable efficient\, large-scale\, quantita
 tive predictions of nuclear quantum and finite-temperature effects on such
  spectra.\nVortragende(r): Krystof Brezina
LAST-MODIFIED:20260410T062128Z
LOCATION:MPSD Bldg. 900\, Raum: Seminar Room 136
SUMMARY:MPSD Exchange: First-principles simulations of interfacial processe
 s
URL;VALUE=URI:https://www.mpsd.mpg.de/events/45334/1120422
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