Host: Christian Carbogno

ARES: A Real-Space Electronic Structure Calculation Method

A Joint Seminar of the NOMAD Laboratory and of the Ma group

What you get for free with Euclidean Neural Networks

Equivariance to Euclidean symmetry is a simple assumption with many consequences. In this talk, we show that Euclidean symmetry equivariant Neural Networks naturally inherit these consequences. [more]

Addressing the Surface Composition and Structure under Catalytic (T, p) Conditions

A Joint Seminar of the NOMAD Laboratory and of the Ma group
A prerequisite for reaching a microscopic understanding of heterogeneous catalytic is the identification of the catalyst surface composition and structure under catalytic (T, p) conditions. For decades, ab initio atomistic thermodynamic (aiAT) has been very successful in predicting phase diagrams for surfaces at realistic (T, p) conditions. [more]
Quantum-based Born-Oppenheimer molecular dynamics (QMD) simulations, where the interatomic forces are calculated on the fly from a relaxed quantum-mechanical description of the electronic structure in each time step, is often considered the gold standard for molecular dynamics simulations. [more]
Go to Editor View