ELFT HÍRADÓ

[Van Peter <van.peter AT wigner.hu>]

Kedves Kollégák!

A Wigner Kollokvium következő előadója Matthias Wuttig.

Előadása 2023. március 7-én, 14 órakor, a Wigner FK SzFI, I. épület 
Tanácstermében lesz,

"Functional Materials by Design: Developing Treasure Maps with Quantum 
Chemistry"

címmel. A kémiai kötések természetéről lesz szó szilárd anyagokban, 
avagy mit tudunk kvantummechanikával modellezni és mit nem. Az előadás 
kivonata:

Scientists and practitioners have long dreamt of designing materials 
with novel properties. Yet, a hundred years after quantum mechanics lay 
the foundations for a systematic description of the properties of 
solids, it is still not possible to predict the best material in 
applications such as photovoltaics, superconductivity or thermoelectric 
energy conversion. This is a sign of the complexity of the problem, 
which is often exacerbated by the need to optimize conflicting material 
properties. Hence, one can ponder if design routes for materials can be 
devised. In recent years, the focus of our work has been on designing 
advanced functional materials with attractive opto-electronic 
properties, including phase change materials, thermoelectrics, photonic 
switches and materials for photovoltaics. To reach this goal, one can 
try to establish close links between material properties and chemical 
bonding. However, until recently it was quite difficult to adequately 
quantify chemical bonds. Some developments in the last decades, such as 
the quantum theory of atoms in molecules have provided the necessary 
tools to describe bonds in solids quantitatively. Using these tools, it 
has been possible to devise a map which separates different bonding 
mechanisms. This map can now be employed to correlate chemical bonding 
with material properties. Machine learning and property classification 
demonstrate the potential of this approach. These insights are 
subsequently employed to design phase change as well as thermoelectric 
materials. Yet, the discoveries presented here also force us to revisit 
the concept of chemical bonds and bring back a history of vivid 
scientific disputes about ‘the nature of the chemical bond’.

Bővebb információ itt található:
https://wigner.hu/hu/wigner-kollokvium-kovetkezo-eloadoja-matthias-wuttig

Az előadás hibrid lesz, távrészvételhez fogom küldeni a linket. Akinek 
nincs belépője a KFKI Telephelyre és eljönne, kérem írjon levelet nekem.

Minden érdeklődőt szeretettel várunk.

Üdvözlettel,

Ván Péter