Be careful with ionic fluctuations!
CIC nanoGUNE Seminars
- Speaker
-
Ion Errea, CFM, Quantum Theory of Materials
- When
-
2019/09/30
13:00 - Place
- nanoGUNE seminar room, Tolosa Hiribidea 76, Donostia - San Sebastian
- Add to calendar
-
iCal
In this seminar I will discuss the importance of ionic fluctuations in
determining many physical properties, from thermodynamic to transport and
superconducting properties. I will remark that the standard classical harmonic
description of ionic fluctuations (or phonons) often completely breaks down,
hindering the ab initio calculation of the the properties of materials. We
overcome this problem by implementing a quantum variational method for the
ionic problem that can be effectively implemented in ab initio calculations. I
will show examples of our calculations with this methods in bulk and monolayer
charge-density wave systems, bulk and monolayer thermoelectric materials, and
high-temperature superconducting hydrides.
**Host:** E. Artacho