Pregled bibliografske jedinice broj: 1170708
Modelling dynamics of molecules on surfaces
Modelling dynamics of molecules on surfaces // EUROMAT 2021, European congress and exhibition on advanced materials and processes
online;, 2021. (predavanje, recenziran, neobjavljeni rad, znanstveni)
CROSBI ID: 1170708 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Modelling dynamics of molecules on surfaces
Autori
Lončarić, Ivor
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni
Skup
EUROMAT 2021, European congress and exhibition on advanced materials and processes
Mjesto i datum
Online;, 13.09.2021. - 17.09.2021
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Recenziran
Ključne riječi
density functional theory ; neural networks
Sažetak
I will present theoretical approaches for modeling dynamics of molecules on surfaces from first principles. I will cover examples such as scattering and adsorption of CO on metals[1], laser-induced desorption from surfaces[2], and vibrational relaxation on surfaces[3]. The methodology will range from advanced DFT methods such as ab-initio molecular dynamics and density functional perturbation theory to potential energy surface fitting both via neural networks and classical approaches.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Projekti:
HRZZ-UIP-2020-02-5675 - Povećanje prostorne i vremenske skale modeliranja materijala iz prvih principa pomoću strojnog učenja (ExtMatModelML) (Lončarić, Ivor, HRZZ ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Profili:
Ivor Lončarić
(autor)
