09:00
10:00
11:00
12:00
13:00
14:00
15:00
16:00
17:00
18:00
›9:00 (45min)
9:00 - 9:45 (45min)
Dissipative friction dynamics
Mathias Rapacioli
›9:45 (30min)
9:45 - 10:15 (30min)
Updates RT – TD – DFTB in deMonNano and benchmarks in RT-TD-DFT in deMon2k.
Yusef Buey Maysa
›10:15 (30min)
10:15 - 10:45 (30min)
GPU implementation for deMon2k's RT-TDDFT module and exchange correlation
Karim Hasnaoui
›10:45 (30min)
10:45 - 11:15 (30min)
Coffee break
›11:15 (30min)
11:15 - 11:45 (30min)
Simulation of Complex Gas-Solid Heterogeneous Reactions: Syngas Conversion
Liu Xingchen
›11:45 (45min)
11:45 - 12:30 (45min)
Generalizing DFT for strong correlation
Delcey Mickael
›12:30 (1h30)
12:30 - 14:00 (1h30)
Lunch
›14:00 (1h)
14:00 - 15:00 (1h)
Round Table 3 : How does Nature solve the Schrödinger equation ? How can quantum chemistry be so stupid ??
Lars Pettersson
›15:00 (30min)
15:00 - 15:30 (30min)
New Implementation of the exchange-correlation Kernel in deMon2k
Hernandez Segura Luis Ignacio
›15:30 (30min)
15:30 - 16:00 (30min)
Chemical Reactivity of Hausmannite (Mn3O4) Surfaces: Water Adsorption and As(III)/As(V) Oxidation Mechanism
Helio Duarte
›16:00 (30min)
16:00 - 16:30 (30min)
Break
›16:30 (30min)
16:30 - 17:00 (30min)
Catalytic Performance of Ni-Ceria Nanoparticles in Water-Splitting: A Combined Machine Learning and DFT Approach
Barrios Herrera Lizandra
›17:00 (30min)
Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following
Alberto Sanchez Jorge
Alberto Sanchez Jorge
17:00 - 17:30 (30min)
Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following
Alberto Sanchez Jorge
›17:30 (1h)
17:30 - 18:30 (1h)
Methodological Developments
Dennis Salahub -Wrap-up session
