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Numerical simulation of quantum materials

Place

Location: Online -
Room: Online
Date: 16 Feb 09:15 - 12:00

Description

Chairperson: Giuliano CHIRIACÒ (ICTP, Italy)

Timetable | Contribution List

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09:00
10:00
11:00
12:00
Introductive talk to Density Functional Theory
Online, Online -
Unraveling the catalytic and photocatalytic decomposition of N2O on Titanium dioxide based material: a DFT+U study
Kane-Mele and emergent topology in novel materials: from computational discovery to materials design
Coffee break
Online, Online -
The phase diagram of iron from quasi-ab initio calculations
Online, Online -
A flexible neural-network interatomic potential for mixed ionic materials: from bulks to clusters and nanoparticles
An unsupervised approach for studying free energy landscapes characterized by order-disorder transitions

Organizers

Andrea Richaud (SISSA), Giuliano Chiriacò (ICTP), Ana Laura Gramajo (ICTP), Local Organiser: Rosario Fazio (ICTP)