Planning

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‹ Thursday, June 13, 2024

09:00

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13:00

14:00

15:00

16:00

17:00

18:00

›9:00 (45min)

Dissipative friction dynamics
Mathias Rapacioli

›9:45 (30min)

Updates RT – TD – DFTB in deMonNano and benchmarks in RT-TD-DFT in deMon2k.
Yusef Buey Maysa

›10:15 (30min)

GPU implementation for deMon2k's RT-TDDFT module and exchange correlation
Karim Hasnaoui

›10:45 (30min)

Coffee break

›11:15 (30min)

Simulation of Complex Gas-Solid Heterogeneous Reactions: Syngas Conversion
Liu Xingchen

›11:45 (45min)

Generalizing DFT for strong correlation
Delcey Mickael

›12:30 (1h30)

Lunch

›14:00 (1h)

Round Table 3 : How does Nature solve the Schrödinger equation ? How can quantum chemistry be so stupid ??
Lars Pettersson

›15:00 (30min)

New Implementation of the exchange-correlation Kernel in deMon2k
Hernandez Segura Luis Ignacio

›15:30 (30min)

Chemical Reactivity of Hausmannite (Mn3O4) Surfaces: Water Adsorption and As(III)/As(V) Oxidation Mechanism
Helio Duarte

›16:00 (30min)

Break

›16:30 (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

›17:30 (1h)

Methodological Developments
Dennis Salahub -Wrap-up session

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